3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide

C27H31ClN4OS — CID 67559878

IUPAC3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide
SMILESCC1=C(CSc2nnc(CCC(=O)NCCC3=CCCC=C3)n2-c2ccc(Cl)cc2)CCC=C1
InChIInChI=1S/C27H31ClN4OS/c1-20-7-5-6-10-22(20)19-34-27-31-30-25(32(27)24-13-11-23(28)12-14-24)15-16-26(33)29-18-17-21-8-3-2-4-9-21/h3,5,7-9,11-14H,2,4,6,10,15-19H2,1H3,(H,29,33)
InChIKeyKNNKHGKMYBLNIV-UHFFFAOYSA-N
MW495.09 g/mol
LogP6.39
Rot. Bonds10

About 3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide

3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide (PubChem CID 67559878) has the molecular formula C27H31ClN4OS and a molecular weight of 495.09 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide
PubChem CID67559878
Molecular FormulaC27H31ClN4OS
Molecular Weight495.09 g/mol
Exact Mass494.19
IUPAC Name3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide
SMILESCC1=C(CSc2nnc(CCC(=O)NCCC3=CCCC=C3)n2-c2ccc(Cl)cc2)CCC=C1
InChIInChI=1S/C27H31ClN4OS/c1-20-7-5-6-10-22(20)19-34-27-31-30-25(32(27)24-13-11-23(28)12-14-24)15-16-26(33)29-18-17-21-8-3-2-4-9-21/h3,5,7-9,11-14H,2,4,6,10,15-19H2,1H3,(H,29,33)
InChIKeyKNNKHGKMYBLNIV-UHFFFAOYSA-N
XLogP6.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.09
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide?
The IUPAC name of 3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide (CID 67559878) is 3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide is CC1=C(CSc2nnc(CCC(=O)NCCC3=CCCC=C3)n2-c2ccc(Cl)cc2)CCC=C1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide?
The InChIKey is KNNKHGKMYBLNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4OS/c1-20-7-5-6-10-22(20)19-34-27-31-30-25(32(27)24-13-11-23(28)12-14-24)15-16-26(33)29-18-17-21-8-3-2-4-9-21/h3,5,7-9,11-14H,2,4,6,10,15-19H2,1H3,(H,29,33).
What are the key properties of 3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide?
3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide has a molecular weight of 495.09 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-5-[(2-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-cyclohexa-1,5-dien-1-ylethyl)propanamide is sourced from PubChem (CID 67559878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).