N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H30N4O2S — CID 42902175

IUPACN-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCN(C(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1C)C1CCCCC1
InChIInChI=1S/C21H30N4O2S/c1-5-25(17-9-7-6-8-10-17)20(26)15(2)28-21-23-22-19(24(21)3)16-11-13-18(27-4)14-12-16/h11-15,17H,5-10H2,1-4H3
InChIKeyUPSBZUWZNQSAJX-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.15
Rot. Bonds7

About N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42902175) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42902175
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCN(C(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1C)C1CCCCC1
InChIInChI=1S/C21H30N4O2S/c1-5-25(17-9-7-6-8-10-17)20(26)15(2)28-21-23-22-19(24(21)3)16-11-13-18(27-4)14-12-16/h11-15,17H,5-10H2,1-4H3
InChIKeyUPSBZUWZNQSAJX-UHFFFAOYSA-N
XLogP4.15
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662996
6-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662468
5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 1327826
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylthio)-
CID 647629
N-cyclopropyl-2-{[4-ethyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2519964
3-(4-Methoxyphenyl)-4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazole
CID 3228108
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethanone
CID 4826240
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-[4-ethyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 1373486
6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4558271

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42902175) is N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCN(C(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1C)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UPSBZUWZNQSAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-5-25(17-9-7-6-8-10-17)20(26)15(2)28-21-23-22-19(24(21)3)16-11-13-18(27-4)14-12-16/h11-15,17H,5-10H2,1-4H3.
What are the key properties of N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 402.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42902175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).