N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide

C22H31ClN4O — CID 121345817

IUPACN-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide
SMILESCCn1c(CCC(=O)Nc2cccc(Cl)c2C)nnc1CCC1CCCCC1
InChIInChI=1S/C22H31ClN4O/c1-3-27-20(13-12-17-8-5-4-6-9-17)25-26-21(27)14-15-22(28)24-19-11-7-10-18(23)16(19)2/h7,10-11,17H,3-6,8-9,12-15H2,1-2H3,(H,24,28)
InChIKeyWSGYCZCOEBMEQX-UHFFFAOYSA-N
MW402.97 g/mol
LogP5.34
Rot. Bonds8

About N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide

N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 121345817) has the molecular formula C22H31ClN4O and a molecular weight of 402.97 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide
PubChem CID121345817
Molecular FormulaC22H31ClN4O
Molecular Weight402.97 g/mol
Exact Mass402.22
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide
SMILESCCn1c(CCC(=O)Nc2cccc(Cl)c2C)nnc1CCC1CCCCC1
InChIInChI=1S/C22H31ClN4O/c1-3-27-20(13-12-17-8-5-4-6-9-17)25-26-21(27)14-15-22(28)24-19-11-7-10-18(23)16(19)2/h7,10-11,17H,3-6,8-9,12-15H2,1-2H3,(H,24,28)
InChIKeyWSGYCZCOEBMEQX-UHFFFAOYSA-N
XLogP5.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide with MolForge

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Related Compounds

4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide
CID 121345496
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide
CID 121345612
N-(3-chloro-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956717
3-[4-ethyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
CID 121345821
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3932984
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
N-(3-chloro-2-methylphenyl)-3-pyridin-4-ylpropanamide
CID 110468468
N-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)propanamide
CID 1407392
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid
CID 171154314

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide (CID 121345817) is N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide is CCn1c(CCC(=O)Nc2cccc(Cl)c2C)nnc1CCC1CCCCC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is WSGYCZCOEBMEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O/c1-3-27-20(13-12-17-8-5-4-6-9-17)25-26-21(27)14-15-22(28)24-19-11-7-10-18(23)16(19)2/h7,10-11,17H,3-6,8-9,12-15H2,1-2H3,(H,24,28).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide?
N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 402.97 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 121345817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).