N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine

C9H18N4O2S — CID 61019845

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCc1nnc(CNCCCS(C)(=O)=O)n1C
InChIInChI=1S/C9H18N4O2S/c1-8-11-12-9(13(8)2)7-10-5-4-6-16(3,14)15/h10H,4-7H2,1-3H3
InChIKeyPRFKIRWJLPSAPI-UHFFFAOYSA-N
MW246.34 g/mol
LogP-0.35
Rot. Bonds6

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 61019845) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID61019845
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCc1nnc(CNCCCS(C)(=O)=O)n1C
InChIInChI=1S/C9H18N4O2S/c1-8-11-12-9(13(8)2)7-10-5-4-6-16(3,14)15/h10H,4-7H2,1-3H3
InChIKeyPRFKIRWJLPSAPI-UHFFFAOYSA-N
XLogP-0.35
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine (CID 61019845) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine is Cc1nnc(CNCCCS(C)(=O)=O)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is PRFKIRWJLPSAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-8-11-12-9(13(8)2)7-10-5-4-6-16(3,14)15/h10H,4-7H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 246.34 g/mol, XLogP of -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 61019845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).