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

C9H19N5O2S — CID 106073563

IUPAC3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NCCc1ncn(C)n1
InChIInChI=1S/C9H19N5O2S/c1-10-5-3-7-17(15,16)12-6-4-9-11-8-14(2)13-9/h8,10,12H,3-7H2,1-2H3
InChIKeyUXGDLPIUNMSMKM-UHFFFAOYSA-N
MW261.35 g/mol
LogP-1.11
Rot. Bonds8

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

3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide (PubChem CID 106073563) has the molecular formula C9H19N5O2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
PubChem CID106073563
Molecular FormulaC9H19N5O2S
Molecular Weight261.35 g/mol
Exact Mass261.13
IUPAC Name3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NCCc1ncn(C)n1
InChIInChI=1S/C9H19N5O2S/c1-10-5-3-7-17(15,16)12-6-4-9-11-8-14(2)13-9/h8,10,12H,3-7H2,1-2H3
InChIKeyUXGDLPIUNMSMKM-UHFFFAOYSA-N
XLogP-1.11
TPSA88.91 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 ≤ 5-1.11
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

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 80689549
4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide
CID 80682072
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]-2-(propan-2-ylamino)ethanesulfonamide
CID 80689548
2-methyl-5-(methylaminomethyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]thiophene-3-sulfonamide
CID 106073530
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106093580
5-bromo-2-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-sulfonamide
CID 80685572
5-chloro-6-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-sulfonamide
CID 80685568
3-(methylamino)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propane-1-sulfonamide
CID 106423734
1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
CID 80682240
2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981
3-(methylamino)-N-[3-(triazol-1-yl)propyl]propane-1-sulfonamide
CID 106077027

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide (CID 106073563) is 3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide is CNCCCS(=O)(=O)NCCc1ncn(C)n1.
What is the InChIKey of 3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
The InChIKey is UXGDLPIUNMSMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2S/c1-10-5-3-7-17(15,16)12-6-4-9-11-8-14(2)13-9/h8,10,12H,3-7H2,1-2H3.
What are the key properties of 3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide has a molecular weight of 261.35 g/mol, XLogP of -1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 106073563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).