2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one

C23H23ClN6OS — CID 135904264

IUPAC2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)nc2ccc(Cl)cc12
InChIInChI=1S/C23H23ClN6OS/c24-17-8-9-19-18(12-17)22(31)26-20(25-19)15-32-23-28-27-21(14-29-10-4-5-11-29)30(23)13-16-6-2-1-3-7-16/h1-3,6-9,12H,4-5,10-11,13-15H2,(H,25,26,31)
InChIKeyNPYWAGSRJCPDTI-UHFFFAOYSA-N
MW467.00 g/mol
LogP4.10
Rot. Bonds7

About 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one

2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one (PubChem CID 135904264) has the molecular formula C23H23ClN6OS and a molecular weight of 467.00 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
PubChem CID135904264
Molecular FormulaC23H23ClN6OS
Molecular Weight467.00 g/mol
Exact Mass466.13
IUPAC Name2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)nc2ccc(Cl)cc12
InChIInChI=1S/C23H23ClN6OS/c24-17-8-9-19-18(12-17)22(31)26-20(25-19)15-32-23-28-27-21(14-29-10-4-5-11-29)30(23)13-16-6-2-1-3-7-16/h1-3,6-9,12H,4-5,10-11,13-15H2,(H,25,26,31)
InChIKeyNPYWAGSRJCPDTI-UHFFFAOYSA-N
XLogP4.10
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135568720
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 33016041
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 32753162
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31415871
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 16594059
8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 24594204
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2442850
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 30515296
6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one (CID 135904264) is 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)nc2ccc(Cl)cc12.
What is the InChIKey of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one?
The InChIKey is NPYWAGSRJCPDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6OS/c24-17-8-9-19-18(12-17)22(31)26-20(25-19)15-32-23-28-27-21(14-29-10-4-5-11-29)30(23)13-16-6-2-1-3-7-16/h1-3,6-9,12H,4-5,10-11,13-15H2,(H,25,26,31).
What are the key properties of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one?
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one has a molecular weight of 467.00 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 135904264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).