N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine

C14H15N7S — CID 73348798

IUPACN'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
SMILESCc1cnc2c(NCCN)nc3cc(-c4ncc[nH]4)sc3n12
InChIInChI=1S/C14H15N7S/c1-8-7-19-13-12(16-3-2-15)20-9-6-10(11-17-4-5-18-11)22-14(9)21(8)13/h4-7H,2-3,15H2,1H3,(H,16,20)(H,17,18)
InChIKeyOECHNWOIJYZJLZ-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.01
Rot. Bonds4

About N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine

N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine (PubChem CID 73348798) has the molecular formula C14H15N7S and a molecular weight of 313.39 g/mol. Its IUPAC name is N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
PubChem CID73348798
Molecular FormulaC14H15N7S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC NameN'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
SMILESCc1cnc2c(NCCN)nc3cc(-c4ncc[nH]4)sc3n12
InChIInChI=1S/C14H15N7S/c1-8-7-19-13-12(16-3-2-15)20-9-6-10(11-17-4-5-18-11)22-14(9)21(8)13/h4-7H,2-3,15H2,1H3,(H,16,20)(H,17,18)
InChIKeyOECHNWOIJYZJLZ-UHFFFAOYSA-N
XLogP2.01
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine (CID 73348798) is N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine is Cc1cnc2c(NCCN)nc3cc(-c4ncc[nH]4)sc3n12.
What is the InChIKey of N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The InChIKey is OECHNWOIJYZJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7S/c1-8-7-19-13-12(16-3-2-15)20-9-6-10(11-17-4-5-18-11)22-14(9)21(8)13/h4-7H,2-3,15H2,1H3,(H,16,20)(H,17,18).
What are the key properties of N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine has a molecular weight of 313.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1H-imidazol-2-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine is sourced from PubChem (CID 73348798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).