5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C20H22F3N5O2S — CID 24602480

IUPAC5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CC(C(F)(F)F)N(C(=O)CSc2n[nH]c(CC3CCCC3)n2)c2ccccc2N1
InChIInChI=1S/C20H22F3N5O2S/c21-20(22,23)15-10-17(29)24-13-7-3-4-8-14(13)28(15)18(30)11-31-19-25-16(26-27-19)9-12-5-1-2-6-12/h3-4,7-8,12,15H,1-2,5-6,9-11H2,(H,24,29)(H,25,26,27)
InChIKeyJBKKLSGWEBSCTH-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.94
Rot. Bonds5

About 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 24602480) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID24602480
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CC(C(F)(F)F)N(C(=O)CSc2n[nH]c(CC3CCCC3)n2)c2ccccc2N1
InChIInChI=1S/C20H22F3N5O2S/c21-20(22,23)15-10-17(29)24-13-7-3-4-8-14(13)28(15)18(30)11-31-19-25-16(26-27-19)9-12-5-1-2-6-12/h3-4,7-8,12,15H,1-2,5-6,9-11H2,(H,24,29)(H,25,26,27)
InChIKeyJBKKLSGWEBSCTH-UHFFFAOYSA-N
XLogP3.94
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Related Compounds

N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 142416011
2-[(5-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 6495475
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 16268322
2-({[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)-N-(4-fluoro-2-methylphenyl)propanamide
CID 50979046
7-fluoro-5-methyl-1-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1,5-benzodiazepin-4-one
CID 129561272
5-(cyclopentylmethyl)-N-[(3S)-6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 118557262
5-(cyclopentylmethyl)-N-(6-fluoro-8-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 118879786
N-(6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl)-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 146403903
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3711270
N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4139202
2-[(4-ethyl-5-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 6495484
2-[(5-{2-[(4-fluorophenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 6495649

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 24602480) is 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CC(C(F)(F)F)N(C(=O)CSc2n[nH]c(CC3CCCC3)n2)c2ccccc2N1.
What is the InChIKey of 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is JBKKLSGWEBSCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c21-20(22,23)15-10-17(29)24-13-7-3-4-8-14(13)28(15)18(30)11-31-19-25-16(26-27-19)9-12-5-1-2-6-12/h3-4,7-8,12,15H,1-2,5-6,9-11H2,(H,24,29)(H,25,26,27).
What are the key properties of 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 453.49 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 24602480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).