5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

C18H14N6S — CID 50993785

IUPAC5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1
InChIInChI=1S/C18H14N6S/c1-11-19-17-12-6-2-3-7-13(12)22-18(24(17)23-11)25-10-16-20-14-8-4-5-9-15(14)21-16/h2-9H,10H2,1H3,(H,20,21)
InChIKeyVVYNKZKNFFKZDW-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.75
Rot. Bonds3

About 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline

5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 50993785) has the molecular formula C18H14N6S and a molecular weight of 346.42 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID50993785
Molecular FormulaC18H14N6S
Molecular Weight346.42 g/mol
Exact Mass346.10
IUPAC Name5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1
InChIInChI=1S/C18H14N6S/c1-11-19-17-12-6-2-3-7-13(12)22-18(24(17)23-11)25-10-16-20-14-8-4-5-9-15(14)21-16/h2-9H,10H2,1H3,(H,20,21)
InChIKeyVVYNKZKNFFKZDW-UHFFFAOYSA-N
XLogP3.75
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline (CID 50993785) is 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1.
What is the InChIKey of 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is VVYNKZKNFFKZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6S/c1-11-19-17-12-6-2-3-7-13(12)22-18(24(17)23-11)25-10-16-20-14-8-4-5-9-15(14)21-16/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline?
5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 346.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 50993785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).