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

C17H22N4O2S — CID 2087681

IUPACN-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-23-15-9-7-14(8-10-15)21-12-18-20-17(21)24-11-16(22)19-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H,19,22)
InChIKeyWAVCIQDOUWLNKB-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.82
Rot. Bonds6

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

N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2087681) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2087681
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-23-15-9-7-14(8-10-15)21-12-18-20-17(21)24-11-16(22)19-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H,19,22)
InChIKeyWAVCIQDOUWLNKB-UHFFFAOYSA-N
XLogP2.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2087681) is N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WAVCIQDOUWLNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-23-15-9-7-14(8-10-15)21-12-18-20-17(21)24-11-16(22)19-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H,19,22).
What are the key properties of N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2087681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).