N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide

C9H18N4O2S — CID 95323158

IUPACN-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C9H18N4O2S/c1-3-4-5-16(14,15)12-9(2)6-13-8-10-7-11-13/h7-9,12H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyXKQIFRWBFQXCGI-VIFPVBQESA-N
MW246.34 g/mol
LogP0.39
Rot. Bonds7

About N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide

N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide (PubChem CID 95323158) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide
PubChem CID95323158
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC NameN-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C9H18N4O2S/c1-3-4-5-16(14,15)12-9(2)6-13-8-10-7-11-13/h7-9,12H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyXKQIFRWBFQXCGI-VIFPVBQESA-N
XLogP0.39
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide?
The IUPAC name of N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide (CID 95323158) is N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide?
The canonical SMILES for N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide is CCCCS(=O)(=O)N[C@@H](C)Cn1cncn1.
What is the InChIKey of N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide?
The InChIKey is XKQIFRWBFQXCGI-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-3-4-5-16(14,15)12-9(2)6-13-8-10-7-11-13/h7-9,12H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide?
N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide has a molecular weight of 246.34 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butane-1-sulfonamide is sourced from PubChem (CID 95323158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).