1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C26H28N8O — CID 24987671

IUPAC1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1cc2c(nn1)-c1ccccc1CC2
InChIInChI=1S/C26H28N8O/c27-25-29-26(28-20-9-11-21(12-10-20)35-16-15-33-13-3-4-14-33)32-34(25)23-17-19-8-7-18-5-1-2-6-22(18)24(19)31-30-23/h1-2,5-6,9-12,17H,3-4,7-8,13-16H2,(H3,27,28,29,32)
InChIKeyDUUXSHZRTHZTAK-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.62
Rot. Bonds7

About 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24987671) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24987671
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1cc2c(nn1)-c1ccccc1CC2
InChIInChI=1S/C26H28N8O/c27-25-29-26(28-20-9-11-21(12-10-20)35-16-15-33-13-3-4-14-33)32-34(25)23-17-19-8-7-18-5-1-2-6-22(18)24(19)31-30-23/h1-2,5-6,9-12,17H,3-4,7-8,13-16H2,(H3,27,28,29,32)
InChIKeyDUUXSHZRTHZTAK-UHFFFAOYSA-N
XLogP3.62
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine;ethane
CID 143719454
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
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1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
CID 25127405
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine
CID 77278895
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
CID 25126768
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
3-N-[(7R)-7-(cyclopentylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-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 44609130
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[3-fluoro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine
CID 25124412
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
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1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
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3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
CID 24986952
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-(pentan-3-ylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
CID 46844043

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24987671) is 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1cc2c(nn1)-c1ccccc1CC2.
What is the InChIKey of 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is DUUXSHZRTHZTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c27-25-29-26(28-20-9-11-21(12-10-20)35-16-15-33-13-3-4-14-33)32-34(25)23-17-19-8-7-18-5-1-2-6-22(18)24(19)31-30-23/h1-2,5-6,9-12,17H,3-4,7-8,13-16H2,(H3,27,28,29,32).
What are the key properties of 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 468.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).