1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide

C6H11ClN4O2S — CID 64523562

IUPAC1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
SMILESO=S(=O)(CCl)NCCCc1ncn[nH]1
InChIInChI=1S/C6H11ClN4O2S/c7-4-14(12,13)10-3-1-2-6-8-5-9-11-6/h5,10H,1-4H2,(H,8,9,11)
InChIKeyCXBSQIDHORXFKW-UHFFFAOYSA-N
MW238.70 g/mol
LogP-0.15
Rot. Bonds6

About 1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide

1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide (PubChem CID 64523562) has the molecular formula C6H11ClN4O2S and a molecular weight of 238.70 g/mol. Its IUPAC name is 1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
PubChem CID64523562
Molecular FormulaC6H11ClN4O2S
Molecular Weight238.70 g/mol
Exact Mass238.03
IUPAC Name1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
SMILESO=S(=O)(CCl)NCCCc1ncn[nH]1
InChIInChI=1S/C6H11ClN4O2S/c7-4-14(12,13)10-3-1-2-6-8-5-9-11-6/h5,10H,1-4H2,(H,8,9,11)
InChIKeyCXBSQIDHORXFKW-UHFFFAOYSA-N
XLogP-0.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.70
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide
CID 79579379
1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 63666633
3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
CID 106068101
1-piperidin-4-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64531586
1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64517241
5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexanesulfonamide
CID 64531690
4-amino-2,6-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79570806
2-hydroxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 79579464
2-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 64532031
2-piperidin-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]ethanesulfonamide
CID 64531405
2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64530073

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide (CID 64523562) is 1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide is O=S(=O)(CCl)NCCCc1ncn[nH]1.
What is the InChIKey of 1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
The InChIKey is CXBSQIDHORXFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN4O2S/c7-4-14(12,13)10-3-1-2-6-8-5-9-11-6/h5,10H,1-4H2,(H,8,9,11).
What are the key properties of 1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide?
1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide has a molecular weight of 238.70 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide is sourced from PubChem (CID 64523562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).