[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C20H26ClN5OS — CID 35870314

IUPAC[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(C(=O)N3CCCC3)CC2)c1=S
InChIInChI=1S/C20H26ClN5OS/c1-23-18(15-4-6-17(21)7-5-15)22-26(20(23)28)14-24-12-8-16(9-13-24)19(27)25-10-2-3-11-25/h4-7,16H,2-3,8-14H2,1H3
InChIKeyUGOVIQCNDSQZND-UHFFFAOYSA-N
MW419.98 g/mol
LogP3.56
Rot. Bonds4

About [1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 35870314) has the molecular formula C20H26ClN5OS and a molecular weight of 419.98 g/mol. Its IUPAC name is [1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID35870314
Molecular FormulaC20H26ClN5OS
Molecular Weight419.98 g/mol
Exact Mass419.15
IUPAC Name[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(C(=O)N3CCCC3)CC2)c1=S
InChIInChI=1S/C20H26ClN5OS/c1-23-18(15-4-6-17(21)7-5-15)22-26(20(23)28)14-24-12-8-16(9-13-24)19(27)25-10-2-3-11-25/h4-7,16H,2-3,8-14H2,1H3
InChIKeyUGOVIQCNDSQZND-UHFFFAOYSA-N
XLogP3.56
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46799250
5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55859948
[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870300
4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17440465
[1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 42961045
[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134018458
[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55861881
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
(2R)-1-[[3-(4-chlorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 25360143
[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 18191214
5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 42933978

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 35870314) is [1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is Cn1c(-c2ccc(Cl)cc2)nn(CN2CCC(C(=O)N3CCCC3)CC2)c1=S.
What is the InChIKey of [1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UGOVIQCNDSQZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5OS/c1-23-18(15-4-6-17(21)7-5-15)22-26(20(23)28)14-24-12-8-16(9-13-24)19(27)25-10-2-3-11-25/h4-7,16H,2-3,8-14H2,1H3.
What are the key properties of [1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 419.98 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 35870314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).