4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide

C22H31N5O2S — CID 7817741

IUPAC4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CSc2nnc(C)n2C2CCCCC2)cc1
InChIInChI=1S/C22H31N5O2S/c1-4-26(5-2)21(29)17-11-13-18(14-12-17)23-20(28)15-30-22-25-24-16(3)27(22)19-9-7-6-8-10-19/h11-14,19H,4-10,15H2,1-3H3,(H,23,28)
InChIKeyCNVJIBDUZDPFGU-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.30
Rot. Bonds8

About 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide

4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide (PubChem CID 7817741) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
PubChem CID7817741
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CSc2nnc(C)n2C2CCCCC2)cc1
InChIInChI=1S/C22H31N5O2S/c1-4-26(5-2)21(29)17-11-13-18(14-12-17)23-20(28)15-30-22-25-24-16(3)27(22)19-9-7-6-8-10-19/h11-14,19H,4-10,15H2,1-3H3,(H,23,28)
InChIKeyCNVJIBDUZDPFGU-UHFFFAOYSA-N
XLogP4.30
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide with MolForge

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Related Compounds

4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7042761
N-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16516706
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 989356
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7416963
2-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 7817255
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16516639
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 8722900
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 6971555
4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 7492618
N-(3-cyanothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7817337
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 16516732
N,N-diethyl-4-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 26899564

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide (CID 7817741) is 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnc(C)n2C2CCCCC2)cc1.
What is the InChIKey of 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is CNVJIBDUZDPFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-4-26(5-2)21(29)17-11-13-18(14-12-17)23-20(28)15-30-22-25-24-16(3)27(22)19-9-7-6-8-10-19/h11-14,19H,4-10,15H2,1-3H3,(H,23,28).
What are the key properties of 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 429.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 7817741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).