7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

C26H19ClN6OS — CID 135729969

About 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135729969) has the molecular formula C26H19ClN6OS and a molecular weight of 499.00 g/mol. Its IUPAC name is 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
• PubChem CID: 135729969
• Molecular Formula: C26H19ClN6OS
• Molecular Weight: 499.00 g/mol
• Exact Mass: 498.10
• IUPAC Name: 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
• SMILES: Cc1ccccc1-n1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nnc1-c1c[nH]c2ccccc12
• InChI: InChI=1S/C26H19ClN6OS/c1-15-6-2-5-9-22(15)33-24(19-13-28-20-8-4-3-7-17(19)20)31-32-26(33)35-14-23-29-21-12-16(27)10-11-18(21)25(34)30-23/h2-13,28H,14H2,1H3,(H,29,30,34)
• InChIKey: OQTZTGBKHQAGLW-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.00
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?

The IUPAC name of 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135729969) is 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

What is the SMILES notation for 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?

The canonical SMILES for 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is Cc1ccccc1-n1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nnc1-c1c[nH]c2ccccc12.

What is the InChIKey of 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?

The InChIKey is OQTZTGBKHQAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6OS/c1-15-6-2-5-9-22(15)33-24(19-13-28-20-8-4-3-7-17(19)20)31-32-26(33)35-14-23-29-21-12-16(27)10-11-18(21)25(34)30-23/h2-13,28H,14H2,1H3,(H,29,30,34).

What are the key properties of 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?

7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 499.00 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135729969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).