3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine

C20H16N6S — CID 44588106

IUPAC3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine
SMILESCSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)n1N
InChIInChI=1S/C20H16N6S/c1-27-20-25-24-19(26(20)21)16-11-14-13-9-5-6-10-15(13)22-18(14)17(23-16)12-7-3-2-4-8-12/h2-11,22H,21H2,1H3
InChIKeySVROINPRPVYXOG-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.08
Rot. Bonds3

About 3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine

3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine (PubChem CID 44588106) has the molecular formula C20H16N6S and a molecular weight of 372.46 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine
PubChem CID44588106
Molecular FormulaC20H16N6S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine
SMILESCSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)n1N
InChIInChI=1S/C20H16N6S/c1-27-20-25-24-19(26(20)21)16-11-14-13-9-5-6-10-15(13)22-18(14)17(23-16)12-7-3-2-4-8-12/h2-11,22H,21H2,1H3
InChIKeySVROINPRPVYXOG-UHFFFAOYSA-N
XLogP4.08
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine (CID 44588106) is 3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine is CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)n1N.
What is the InChIKey of 3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine?
The InChIKey is SVROINPRPVYXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S/c1-27-20-25-24-19(26(20)21)16-11-14-13-9-5-6-10-15(13)22-18(14)17(23-16)12-7-3-2-4-8-12/h2-11,22H,21H2,1H3.
What are the key properties of 3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine?
3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine has a molecular weight of 372.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 44588106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).