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

C11H23N5O2S — CID 80689549

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NCCc1ncn(C)n1
InChIInChI=1S/C11H23N5O2S/c1-10(2)12-6-4-8-19(17,18)14-7-5-11-13-9-16(3)15-11/h9-10,12,14H,4-8H2,1-3H3
InChIKeyFWRWSKJHBZZSAR-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.33
Rot. Bonds9

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

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 80689549) has the molecular formula C11H23N5O2S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID80689549
Molecular FormulaC11H23N5O2S
Molecular Weight289.40 g/mol
Exact Mass289.16
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NCCc1ncn(C)n1
InChIInChI=1S/C11H23N5O2S/c1-10(2)12-6-4-8-19(17,18)14-7-5-11-13-9-16(3)15-11/h9-10,12,14H,4-8H2,1-3H3
InChIKeyFWRWSKJHBZZSAR-UHFFFAOYSA-N
XLogP-0.33
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.33
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]-2-(propan-2-ylamino)ethanesulfonamide
CID 80689548
3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 106073563
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-(1,2,4-oxadiazol-5-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114184201
N-[2-(1-methylimidazol-2-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106017911
1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
CID 80682240
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106423667
N-[2-(furan-2-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972457
N-(2-phenylethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106060179
N-(1,3-dimethylpyrazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 102806224
3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide
CID 54972108

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide (CID 80689549) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)NCCc1ncn(C)n1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is FWRWSKJHBZZSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5O2S/c1-10(2)12-6-4-8-19(17,18)14-7-5-11-13-9-16(3)15-11/h9-10,12,14H,4-8H2,1-3H3.
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 289.40 g/mol, XLogP of -0.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 80689549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).