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

C21H30N4O2S — CID 7458973

IUPACN-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2CC(C)C)cc1
InChIInChI=1S/C21H30N4O2S/c1-15(2)13-25-20(16-9-11-18(27-3)12-10-16)23-24-21(25)28-14-19(26)22-17-7-5-4-6-8-17/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,22,26)
InChIKeyYEOJWFNIZJDQPU-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.15
Rot. Bonds8

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

N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7458973) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7458973
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2CC(C)C)cc1
InChIInChI=1S/C21H30N4O2S/c1-15(2)13-25-20(16-9-11-18(27-3)12-10-16)23-24-21(25)28-14-19(26)22-17-7-5-4-6-8-17/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,22,26)
InChIKeyYEOJWFNIZJDQPU-UHFFFAOYSA-N
XLogP4.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7278102
N-cyclooctyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782505
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2611879
N-cyclohexyl-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733122
1-(4-cyclohexylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3927830
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7857578
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7459395
N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2418029
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813773
N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7516156
2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2611934
N-cyclohexyl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7458973) is N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2CC(C)C)cc1.
What is the InChIKey of N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YEOJWFNIZJDQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-15(2)13-25-20(16-9-11-18(27-3)12-10-16)23-24-21(25)28-14-19(26)22-17-7-5-4-6-8-17/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,22,26).
What are the key properties of N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 402.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7458973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).