3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

C25H33Cl2N5O2S — CID 126350444

IUPAC3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H33Cl2N5O2S/c1-31-22(15-28-24(34)17-12-13-20(26)21(27)14-17)29-30-25(31)35-16-23(33)32(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h12-14,18-19H,2-11,15-16H2,1H3,(H,28,34)
InChIKeyGYJCXOOZTBSJHT-UHFFFAOYSA-N
MW538.55 g/mol
LogP5.64
Rot. Bonds8

About 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126350444) has the molecular formula C25H33Cl2N5O2S and a molecular weight of 538.55 g/mol. Its IUPAC name is 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID126350444
Molecular FormulaC25H33Cl2N5O2S
Molecular Weight538.55 g/mol
Exact Mass537.17
IUPAC Name3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H33Cl2N5O2S/c1-31-22(15-28-24(34)17-12-13-20(26)21(27)14-17)29-30-25(31)35-16-23(33)32(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h12-14,18-19H,2-11,15-16H2,1H3,(H,28,34)
InChIKeyGYJCXOOZTBSJHT-UHFFFAOYSA-N
XLogP5.64
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[(1S)-1-[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126350935
3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126368642
4-chloro-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 6495956
methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5024371
3,4-dichloro-N-[[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347910
2,4-dichloro-N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126339401
N-[2-[acetyl(cycloheptyl)amino]ethyl]-3,4-dichlorobenzamide
CID 113056706
4-methyl-N-[[4-methyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2212664
2-chloro-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3956130
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584
N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3899666
3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1255710

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126350444) is 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is GYJCXOOZTBSJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N5O2S/c1-31-22(15-28-24(34)17-12-13-20(26)21(27)14-17)29-30-25(31)35-16-23(33)32(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h12-14,18-19H,2-11,15-16H2,1H3,(H,28,34).
What are the key properties of 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 538.55 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126350444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).