2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

C22H22N6OS — CID 135476861

IUPAC2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3cccnc3)n2C2CCCCC2)nc2ccccc12
InChIInChI=1S/C22H22N6OS/c29-21-17-10-4-5-11-18(17)24-19(25-21)14-30-22-27-26-20(15-7-6-12-23-13-15)28(22)16-8-2-1-3-9-16/h4-7,10-13,16H,1-3,8-9,14H2,(H,24,25,29)
InChIKeyCIGCXSMXVNGGLL-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.37
Rot. Bonds5

About 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135476861) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135476861
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3cccnc3)n2C2CCCCC2)nc2ccccc12
InChIInChI=1S/C22H22N6OS/c29-21-17-10-4-5-11-18(17)24-19(25-21)14-30-22-27-26-20(15-7-6-12-23-13-15)28(22)16-8-2-1-3-9-16/h4-7,10-13,16H,1-3,8-9,14H2,(H,24,25,29)
InChIKeyCIGCXSMXVNGGLL-UHFFFAOYSA-N
XLogP4.37
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135476861) is 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnc(-c3cccnc3)n2C2CCCCC2)nc2ccccc12.
What is the InChIKey of 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is CIGCXSMXVNGGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c29-21-17-10-4-5-11-18(17)24-19(25-21)14-30-22-27-26-20(15-7-6-12-23-13-15)28(22)16-8-2-1-3-9-16/h4-7,10-13,16H,1-3,8-9,14H2,(H,24,25,29).
What are the key properties of 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 418.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135476861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).