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

C11H23N5O2S — CID 106093580

IUPACN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCc1ncn(C)n1
InChIInChI=1S/C11H23N5O2S/c1-3-6-12-7-4-5-8-19(17,18)14-9-11-13-10-16(2)15-11/h10,12,14H,3-9H2,1-2H3
InChIKeyYIQGHOWFWSESKJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.01
Rot. Bonds10

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

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide (PubChem CID 106093580) has the molecular formula C11H23N5O2S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide
PubChem CID106093580
Molecular FormulaC11H23N5O2S
Molecular Weight289.40 g/mol
Exact Mass289.16
IUPAC NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)NCc1ncn(C)n1
InChIInChI=1S/C11H23N5O2S/c1-3-6-12-7-4-5-8-19(17,18)14-9-11-13-10-16(2)15-11/h10,12,14H,3-9H2,1-2H3
InChIKeyYIQGHOWFWSESKJ-UHFFFAOYSA-N
XLogP0.01
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.01
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]-4-(propylamino)butane-1-sulfonamide
CID 106073572
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
CID 106064153
4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butane-1-sulfonamide
CID 80682072
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106378029
1-methyl-3-[(sulfamoylamino)methyl]-1,2,4-triazole
CID 103882779
3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 106073563
3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 114137262
N-[(4-methoxyphenyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106058733
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 80689549
3-(propylamino)-N-(pyridin-3-ylmethyl)propane-1-sulfonamide
CID 106030719
3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
CID 106068101
N-(2,2-dimethylbutyl)-4-(propylamino)butane-1-sulfonamide
CID 103466329

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide (CID 106093580) is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)NCc1ncn(C)n1.
What is the InChIKey of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide?
The InChIKey is YIQGHOWFWSESKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5O2S/c1-3-6-12-7-4-5-8-19(17,18)14-9-11-13-10-16(2)15-11/h10,12,14H,3-9H2,1-2H3.
What are the key properties of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide?
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide has a molecular weight of 289.40 g/mol, XLogP of 0.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106093580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).