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(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C20H19ClN8S — CID 171071025

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](Cc1nnn(C)n1)c1nnc(C)n1-2
InChIInChI=1S/C20H19ClN8S/c1-10-11(2)30-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16-24-27-28(4)26-16)19-25-23-12(3)29(19)20/h5-8,15H,9H2,1-4H3/t15-/m1/s1
InChIKeyLFABZFPFLBVVCQ-OAHLLOKOSA-N
MW438.95 g/mol
LogP3.57
Rot. Bonds3

About (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 171071025) has the molecular formula C20H19ClN8S and a molecular weight of 438.95 g/mol. Its IUPAC name is (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID171071025
Molecular FormulaC20H19ClN8S
Molecular Weight438.95 g/mol
Exact Mass438.11
IUPAC Name(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](Cc1nnn(C)n1)c1nnc(C)n1-2
InChIInChI=1S/C20H19ClN8S/c1-10-11(2)30-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16-24-27-28(4)26-16)19-25-23-12(3)29(19)20/h5-8,15H,9H2,1-4H3/t15-/m1/s1
InChIKeyLFABZFPFLBVVCQ-OAHLLOKOSA-N
XLogP3.57
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 171071025) is (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](Cc1nnn(C)n1)c1nnc(C)n1-2.
What is the InChIKey of (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is LFABZFPFLBVVCQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19ClN8S/c1-10-11(2)30-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16-24-27-28(4)26-16)19-25-23-12(3)29(19)20/h5-8,15H,9H2,1-4H3/t15-/m1/s1.
What are the key properties of (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 438.95 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 171071025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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