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

C20H16F3N5O2S — CID 25336073

IUPAC(4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1C[C@@H](C(F)(F)F)N(C(=O)CSc2nncn2-c2ccccc2)c2ccccc2N1
InChIInChI=1S/C20H16F3N5O2S/c21-20(22,23)16-10-17(29)25-14-8-4-5-9-15(14)28(16)18(30)11-31-19-26-24-12-27(19)13-6-2-1-3-7-13/h1-9,12,16H,10-11H2,(H,25,29)/t16-/m0/s1
InChIKeyMVHVXEGOIWVJPO-INIZCTEOSA-N
MW447.44 g/mol
LogP3.67
Rot. Bonds4

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

(4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 25336073) has the molecular formula C20H16F3N5O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is (4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID25336073
Molecular FormulaC20H16F3N5O2S
Molecular Weight447.44 g/mol
Exact Mass447.10
IUPAC Name(4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1C[C@@H](C(F)(F)F)N(C(=O)CSc2nncn2-c2ccccc2)c2ccccc2N1
InChIInChI=1S/C20H16F3N5O2S/c21-20(22,23)16-10-17(29)25-14-8-4-5-9-15(14)28(16)18(30)11-31-19-26-24-12-27(19)13-6-2-1-3-7-13/h1-9,12,16H,10-11H2,(H,25,29)/t16-/m0/s1
InChIKeyMVHVXEGOIWVJPO-INIZCTEOSA-N
XLogP3.67
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-5-[2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9268504
5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42885049
5-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42888584
5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 55493470
5-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46689203
5-[2-(3-methylquinoxalin-2-yl)sulfanylacetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42888603
ethyl (5S)-4-oxo-2-[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]sulfanyl-1,3-thiazole-5-carboxylate
CID 98398409
(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97017247
5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46692233
5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 24592987
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
(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100879349

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 25336073) is (4S)-5-[2-[(4-phenyl-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 (4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1C[C@@H](C(F)(F)F)N(C(=O)CSc2nncn2-c2ccccc2)c2ccccc2N1.
What is the InChIKey of (4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is MVHVXEGOIWVJPO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16F3N5O2S/c21-20(22,23)16-10-17(29)25-14-8-4-5-9-15(14)28(16)18(30)11-31-19-26-24-12-27(19)13-6-2-1-3-7-13/h1-9,12,16H,10-11H2,(H,25,29)/t16-/m0/s1.
What are the key properties of (4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 447.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 25336073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).