2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline

C12H9ClN4S — CID 62475828

IUPAC2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline
SMILESCn1ccnc1Sc1nc(Cl)nc2ccccc12
InChIInChI=1S/C12H9ClN4S/c1-17-7-6-14-12(17)18-10-8-4-2-3-5-9(8)15-11(13)16-10/h2-7H,1H3
InChIKeyXSQSLRJWTORAGR-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.17
Rot. Bonds2

About 2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline

2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline (PubChem CID 62475828) has the molecular formula C12H9ClN4S and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline.

Molecular Properties

Compound Name2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline
PubChem CID62475828
Molecular FormulaC12H9ClN4S
Molecular Weight276.75 g/mol
Exact Mass276.02
IUPAC Name2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline
SMILESCn1ccnc1Sc1nc(Cl)nc2ccccc12
InChIInChI=1S/C12H9ClN4S/c1-17-7-6-14-12(17)18-10-8-4-2-3-5-9(8)15-11(13)16-10/h2-7H,1H3
InChIKeyXSQSLRJWTORAGR-UHFFFAOYSA-N
XLogP3.17
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline?
The IUPAC name of 2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline (CID 62475828) is 2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline.
What is the SMILES notation for 2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline?
The canonical SMILES for 2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline is Cn1ccnc1Sc1nc(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline?
The InChIKey is XSQSLRJWTORAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4S/c1-17-7-6-14-12(17)18-10-8-4-2-3-5-9(8)15-11(13)16-10/h2-7H,1H3.
What are the key properties of 2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline?
2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline has a molecular weight of 276.75 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methylimidazol-2-yl)sulfanylquinazoline is sourced from PubChem (CID 62475828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).