4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide

C9H19N5O2S — CID 80682072

IUPAC4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide
SMILESCn1cnc(CCNS(=O)(=O)CCCCN)n1
InChIInChI=1S/C9H19N5O2S/c1-14-8-11-9(13-14)4-6-12-17(15,16)7-3-2-5-10/h8,12H,2-7,10H2,1H3
InChIKeySTPDCIALZJXDFA-UHFFFAOYSA-N
MW261.35 g/mol
LogP-0.98
Rot. Bonds8

About 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide

4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide (PubChem CID 80682072) has the molecular formula C9H19N5O2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide
PubChem CID80682072
Molecular FormulaC9H19N5O2S
Molecular Weight261.35 g/mol
Exact Mass261.13
IUPAC Name4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide
SMILESCn1cnc(CCNS(=O)(=O)CCCCN)n1
InChIInChI=1S/C9H19N5O2S/c1-14-8-11-9(13-14)4-6-12-17(15,16)7-3-2-5-10/h8,12H,2-7,10H2,1H3
InChIKeySTPDCIALZJXDFA-UHFFFAOYSA-N
XLogP-0.98
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 106073563
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
CID 106073572
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 80689549
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 80689548
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106093580
4-amino-N-[(1-methylpyrazol-3-yl)methyl]butane-1-sulfonamide
CID 82881498
5-(aminomethyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-2-sulfonamide
CID 80689627
5-(aminomethyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]furan-2-sulfonamide
CID 80686088
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propylpyrazole-4-sulfonamide
CID 80683751
3-amino-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]propane-1-sulfonamide
CID 106415621
5-(aminomethyl)-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-3-sulfonamide
CID 106073578
2-amino-6-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 80681368

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide (CID 80682072) is 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide is Cn1cnc(CCNS(=O)(=O)CCCCN)n1.
What is the InChIKey of 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide?
The InChIKey is STPDCIALZJXDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2S/c1-14-8-11-9(13-14)4-6-12-17(15,16)7-3-2-5-10/h8,12H,2-7,10H2,1H3.
What are the key properties of 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide?
4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide has a molecular weight of 261.35 g/mol, XLogP of -0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 80682072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).