3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine

C31H35N7S — CID 25159104

IUPAC3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nn1-c1cc(-c2cccs2)c2c(n1)C1CCC2C1
InChIInChI=1S/C31H35N7S/c32-30-35-31(33-23-10-7-19-8-11-24(12-9-20(19)17-23)37-13-1-2-14-37)36-38(30)27-18-25(26-4-3-15-39-26)28-21-5-6-22(16-21)29(28)34-27/h3-4,7,10,15,17-18,21-22,24H,1-2,5-6,8-9,11-14,16H2,(H3,32,33,35,36)
InChIKeyGBVABBWBICQOSL-UHFFFAOYSA-N
MW537.74 g/mol
LogP6.42
Rot. Bonds5

About 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine

3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 25159104) has the molecular formula C31H35N7S and a molecular weight of 537.74 g/mol. Its IUPAC name is 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID25159104
Molecular FormulaC31H35N7S
Molecular Weight537.74 g/mol
Exact Mass537.27
IUPAC Name3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nn1-c1cc(-c2cccs2)c2c(n1)C1CCC2C1
InChIInChI=1S/C31H35N7S/c32-30-35-31(33-23-10-7-19-8-11-24(12-9-20(19)17-23)37-13-1-2-14-37)36-38(30)27-18-25(26-4-3-15-39-26)28-21-5-6-22(16-21)29(28)34-27/h3-4,7,10,15,17-18,21-22,24H,1-2,5-6,8-9,11-14,16H2,(H3,32,33,35,36)
InChIKeyGBVABBWBICQOSL-UHFFFAOYSA-N
XLogP6.42
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(6-phenyl-3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
CID 44609708
1-(4-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 176726994
3-N-(3-cyclopentyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 67202616
2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 175860154
3-N-(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 67104046
1-(6,7-dimethoxyquinazolin-4-yl)-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine
CID 69272739
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 167274819
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[7-[(2S)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 67103828
1-(5,6-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-3-N-[3-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
CID 67104245
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 167274324
3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
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3-N-[4-(3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl)-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
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Frequently Asked Questions

What is the IUPAC name of 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine (CID 25159104) is 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nn1-c1cc(-c2cccs2)c2c(n1)C1CCC2C1.
What is the InChIKey of 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is GBVABBWBICQOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7S/c32-30-35-31(33-23-10-7-19-8-11-24(12-9-20(19)17-23)37-13-1-2-14-37)36-38(30)27-18-25(26-4-3-15-39-26)28-21-5-6-22(16-21)29(28)34-27/h3-4,7,10,15,17-18,21-22,24H,1-2,5-6,8-9,11-14,16H2,(H3,32,33,35,36).
What are the key properties of 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 537.74 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1-(6-thiophen-2-yl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25159104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).