2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

C18H21Cl3N4OS — CID 17303311

IUPAC2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1C1CCCCC1
InChIInChI=1S/C18H21Cl3N4OS/c1-2-25-17(11-6-4-3-5-7-11)23-24-18(25)27-10-16(26)22-15-9-13(20)12(19)8-14(15)21/h8-9,11H,2-7,10H2,1H3,(H,22,26)
InChIKeyPUKZHXJKSOQKOO-UHFFFAOYSA-N
MW447.82 g/mol
LogP6.04
Rot. Bonds6

About 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 17303311) has the molecular formula C18H21Cl3N4OS and a molecular weight of 447.82 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID17303311
Molecular FormulaC18H21Cl3N4OS
Molecular Weight447.82 g/mol
Exact Mass446.05
IUPAC Name2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1C1CCCCC1
InChIInChI=1S/C18H21Cl3N4OS/c1-2-25-17(11-6-4-3-5-7-11)23-24-18(25)27-10-16(26)22-15-9-13(20)12(19)8-14(15)21/h8-9,11H,2-7,10H2,1H3,(H,22,26)
InChIKeyPUKZHXJKSOQKOO-UHFFFAOYSA-N
XLogP6.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.82
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 17269410
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19726974
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17303230
N-cyclohexyl-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1147238
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079521
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 8724338
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17303306
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3217163
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
N-(2-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723769
2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19716003
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 8722885

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 17303311) is 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is PUKZHXJKSOQKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl3N4OS/c1-2-25-17(11-6-4-3-5-7-11)23-24-18(25)27-10-16(26)22-15-9-13(20)12(19)8-14(15)21/h8-9,11H,2-7,10H2,1H3,(H,22,26).
What are the key properties of 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 447.82 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 17303311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).