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

C23H23N5OS — CID 135448864

IUPAC2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccccc3)n2C2CCCCC2)nc2ccccc12
InChIInChI=1S/C23H23N5OS/c29-22-18-13-7-8-14-19(18)24-20(25-22)15-30-23-27-26-21(16-9-3-1-4-10-16)28(23)17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,24,25,29)
InChIKeyDNFFPKBEMIUUBU-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.98
Rot. Bonds5

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

2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135448864) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135448864
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccccc3)n2C2CCCCC2)nc2ccccc12
InChIInChI=1S/C23H23N5OS/c29-22-18-13-7-8-14-19(18)24-20(25-22)15-30-23-27-26-21(16-9-3-1-4-10-16)28(23)17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,24,25,29)
InChIKeyDNFFPKBEMIUUBU-UHFFFAOYSA-N
XLogP4.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135448864) is 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnc(-c3ccccc3)n2C2CCCCC2)nc2ccccc12.
What is the InChIKey of 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is DNFFPKBEMIUUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c29-22-18-13-7-8-14-19(18)24-20(25-22)15-30-23-27-26-21(16-9-3-1-4-10-16)28(23)17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2,(H,24,25,29).
What are the key properties of 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 417.54 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135448864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).