6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline

C17H12ClN5S — CID 27241610

IUPAC6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline
SMILESCn1cnnc1Sc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C17H12ClN5S/c1-23-10-19-22-17(23)24-16-20-14-8-7-12(18)9-13(14)15(21-16)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyMJENRANSRSVTQP-UHFFFAOYSA-N
MW353.84 g/mol
LogP4.23
Rot. Bonds3

About 6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline

6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline (PubChem CID 27241610) has the molecular formula C17H12ClN5S and a molecular weight of 353.84 g/mol. Its IUPAC name is 6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline.

Molecular Properties

Compound Name6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline
PubChem CID27241610
Molecular FormulaC17H12ClN5S
Molecular Weight353.84 g/mol
Exact Mass353.05
IUPAC Name6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline
SMILESCn1cnnc1Sc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C17H12ClN5S/c1-23-10-19-22-17(23)24-16-20-14-8-7-12(18)9-13(14)15(21-16)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyMJENRANSRSVTQP-UHFFFAOYSA-N
XLogP4.23
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline?
The IUPAC name of 6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline (CID 27241610) is 6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline.
What is the SMILES notation for 6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline?
The canonical SMILES for 6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline is Cn1cnnc1Sc1nc(-c2ccccc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline?
The InChIKey is MJENRANSRSVTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5S/c1-23-10-19-22-17(23)24-16-20-14-8-7-12(18)9-13(14)15(21-16)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline?
6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline has a molecular weight of 353.84 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylquinazoline is sourced from PubChem (CID 27241610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).