4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline

C21H14N6S — CID 26036819

IUPAC4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline
SMILESc1ccc(-n2cnc(Sc3nc(-c4cccnc4)nc4ccccc34)n2)cc1
InChIInChI=1S/C21H14N6S/c1-2-8-16(9-3-1)27-14-23-21(26-27)28-20-17-10-4-5-11-18(17)24-19(25-20)15-7-6-12-22-13-15/h1-14H
InChIKeyOQTZZQAQGBCYIM-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.42
Rot. Bonds4

About 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline

4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline (PubChem CID 26036819) has the molecular formula C21H14N6S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline.

Molecular Properties

Compound Name4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline
PubChem CID26036819
Molecular FormulaC21H14N6S
Molecular Weight382.45 g/mol
Exact Mass382.10
IUPAC Name4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline
SMILESc1ccc(-n2cnc(Sc3nc(-c4cccnc4)nc4ccccc34)n2)cc1
InChIInChI=1S/C21H14N6S/c1-2-8-16(9-3-1)27-14-23-21(26-27)28-20-17-10-4-5-11-18(17)24-19(25-20)15-7-6-12-22-13-15/h1-14H
InChIKeyOQTZZQAQGBCYIM-UHFFFAOYSA-N
XLogP4.42
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline?
The IUPAC name of 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline (CID 26036819) is 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline.
What is the SMILES notation for 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline?
The canonical SMILES for 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline is c1ccc(-n2cnc(Sc3nc(-c4cccnc4)nc4ccccc34)n2)cc1.
What is the InChIKey of 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline?
The InChIKey is OQTZZQAQGBCYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6S/c1-2-8-16(9-3-1)27-14-23-21(26-27)28-20-17-10-4-5-11-18(17)24-19(25-20)15-7-6-12-22-13-15/h1-14H.
What are the key properties of 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline?
4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline has a molecular weight of 382.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-ylquinazoline is sourced from PubChem (CID 26036819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).