5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

C21H17ClN6S — CID 54581527

IUPAC5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3nc(-c4ccccc4Cl)cn3C)n2n1
InChIInChI=1S/C21H17ClN6S/c1-13-23-20-15-8-4-6-10-17(15)25-21(28(20)26-13)29-12-19-24-18(11-27(19)2)14-7-3-5-9-16(14)22/h3-11H,12H2,1-2H3
InChIKeyISTRTXIBZGNLMS-UHFFFAOYSA-N
MW420.93 g/mol
LogP4.93
Rot. Bonds4

About 5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 54581527) has the molecular formula C21H17ClN6S and a molecular weight of 420.93 g/mol. Its IUPAC name is 5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID54581527
Molecular FormulaC21H17ClN6S
Molecular Weight420.93 g/mol
Exact Mass420.09
IUPAC Name5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3nc(-c4ccccc4Cl)cn3C)n2n1
InChIInChI=1S/C21H17ClN6S/c1-13-23-20-15-8-4-6-10-17(15)25-21(28(20)26-13)29-12-19-24-18(11-27(19)2)14-7-3-5-9-16(14)22/h3-11H,12H2,1-2H3
InChIKeyISTRTXIBZGNLMS-UHFFFAOYSA-N
XLogP4.93
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (CID 54581527) is 5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nc2c3ccccc3nc(SCc3nc(-c4ccccc4Cl)cn3C)n2n1.
What is the InChIKey of 5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is ISTRTXIBZGNLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6S/c1-13-23-20-15-8-4-6-10-17(15)25-21(28(20)26-13)29-12-19-24-18(11-27(19)2)14-7-3-5-9-16(14)22/h3-11H,12H2,1-2H3.
What are the key properties of 5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 420.93 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chlorophenyl)-1-methylimidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 54581527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).