[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone

C18H21ClN4OS — CID 136557467

IUPAC[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
SMILESCSC1CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C18H21ClN4OS/c1-25-13-8-10-22(11-9-13)18(24)16-20-17(12-6-7-12)23(21-16)15-5-3-2-4-14(15)19/h2-5,12-13H,6-11H2,1H3
InChIKeySNFOBBWYMAHKKK-UHFFFAOYSA-N
MW376.91 g/mol
LogP3.77
Rot. Bonds4

About [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone

[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone (PubChem CID 136557467) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
PubChem CID136557467
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
SMILESCSC1CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C18H21ClN4OS/c1-25-13-8-10-22(11-9-13)18(24)16-20-17(12-6-7-12)23(21-16)15-5-3-2-4-14(15)19/h2-5,12-13H,6-11H2,1H3
InChIKeySNFOBBWYMAHKKK-UHFFFAOYSA-N
XLogP3.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564007
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110911052
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone
CID 120657951
1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257385
(3-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119381785
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 120807364
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571479
(3R)-4-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125133516
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119375282
1-(2-chlorophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]-1,2,4-triazole-3-carboxamide
CID 119509497
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]methanone
CID 119376351
1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354371

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone (CID 136557467) is [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone is CSC1CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone?
The InChIKey is SNFOBBWYMAHKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS/c1-25-13-8-10-22(11-9-13)18(24)16-20-17(12-6-7-12)23(21-16)15-5-3-2-4-14(15)19/h2-5,12-13H,6-11H2,1H3.
What are the key properties of [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone?
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone has a molecular weight of 376.91 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone is sourced from PubChem (CID 136557467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).