N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide

C20H22N4OS — CID 60504074

IUPACN-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCc1ccc(Sc2ccc(NC(=O)CCCn3cncn3)cc2)cc1C
InChIInChI=1S/C20H22N4OS/c1-15-5-8-19(12-16(15)2)26-18-9-6-17(7-10-18)23-20(25)4-3-11-24-14-21-13-22-24/h5-10,12-14H,3-4,11H2,1-2H3,(H,23,25)
InChIKeyJPLAMUVKETTZJU-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.47
Rot. Bonds7

About N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 60504074) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID60504074
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCc1ccc(Sc2ccc(NC(=O)CCCn3cncn3)cc2)cc1C
InChIInChI=1S/C20H22N4OS/c1-15-5-8-19(12-16(15)2)26-18-9-6-17(7-10-18)23-20(25)4-3-11-24-14-21-13-22-24/h5-10,12-14H,3-4,11H2,1-2H3,(H,23,25)
InChIKeyJPLAMUVKETTZJU-UHFFFAOYSA-N
XLogP4.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide
CID 55342907
N-(3,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822852
N-(4-acetyl-3-chlorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 75455006
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-methoxyacetamide
CID 17488047
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 131944538
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 134028846
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
N-(3,5-difluoro-4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 87042635
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 26888725
N-[4-(2H-tetrazol-5-yloxy)phenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 131920439
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 60504074) is N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide is Cc1ccc(Sc2ccc(NC(=O)CCCn3cncn3)cc2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is JPLAMUVKETTZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-15-5-8-19(12-16(15)2)26-18-9-6-17(7-10-18)23-20(25)4-3-11-24-14-21-13-22-24/h5-10,12-14H,3-4,11H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 366.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 60504074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).