2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide

C13H18N4O2S — CID 75438284

IUPAC2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide
SMILESCCC(C)CS(=O)(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H18N4O2S/c1-3-11(2)8-20(18,19)16-12-4-6-13(7-5-12)17-10-14-9-15-17/h4-7,9-11,16H,3,8H2,1-2H3
InChIKeyKDHCFBMIRCITME-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.06
Rot. Bonds6

About 2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide

2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide (PubChem CID 75438284) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide
PubChem CID75438284
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide
SMILESCCC(C)CS(=O)(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H18N4O2S/c1-3-11(2)8-20(18,19)16-12-4-6-13(7-5-12)17-10-14-9-15-17/h4-7,9-11,16H,3,8H2,1-2H3
InChIKeyKDHCFBMIRCITME-UHFFFAOYSA-N
XLogP2.06
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 60928165
N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54862710
1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole
CID 146588062
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide
CID 79557062
2-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 62834156
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590
4-ethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815254
N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]ethanesulfonamide
CID 95971403
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide?
The IUPAC name of 2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide (CID 75438284) is 2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide is CCC(C)CS(=O)(=O)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide?
The InChIKey is KDHCFBMIRCITME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-11(2)8-20(18,19)16-12-4-6-13(7-5-12)17-10-14-9-15-17/h4-7,9-11,16H,3,8H2,1-2H3.
What are the key properties of 2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide?
2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide has a molecular weight of 294.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 75438284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).