4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine

C14H16N6S — CID 80869207

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine
SMILESCCCNc1nc(Sc2nncn2C)c2ccccc2n1
InChIInChI=1S/C14H16N6S/c1-3-8-15-13-17-11-7-5-4-6-10(11)12(18-13)21-14-19-16-9-20(14)2/h4-7,9H,3,8H2,1-2H3,(H,15,17,18)
InChIKeySIVYVXBJWUCVMB-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.73
Rot. Bonds5

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine (PubChem CID 80869207) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine
PubChem CID80869207
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine
SMILESCCCNc1nc(Sc2nncn2C)c2ccccc2n1
InChIInChI=1S/C14H16N6S/c1-3-8-15-13-17-11-7-5-4-6-10(11)12(18-13)21-14-19-16-9-20(14)2/h4-7,9H,3,8H2,1-2H3,(H,15,17,18)
InChIKeySIVYVXBJWUCVMB-UHFFFAOYSA-N
XLogP2.73
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine (CID 80869207) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine is CCCNc1nc(Sc2nncn2C)c2ccccc2n1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine?
The InChIKey is SIVYVXBJWUCVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-3-8-15-13-17-11-7-5-4-6-10(11)12(18-13)21-14-19-16-9-20(14)2/h4-7,9H,3,8H2,1-2H3,(H,15,17,18).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine has a molecular weight of 300.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylquinazolin-2-amine is sourced from PubChem (CID 80869207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).