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

C9H18N4O — CID 43524808

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1nnc(C)n1C
InChIInChI=1S/C9H18N4O/c1-8-11-12-9(13(8)2)7-10-5-4-6-14-3/h10H,4-7H2,1-3H3
InChIKeyGLSHJANVQKWNES-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.25
Rot. Bonds6

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine (PubChem CID 43524808) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine
PubChem CID43524808
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1nnc(C)n1C
InChIInChI=1S/C9H18N4O/c1-8-11-12-9(13(8)2)7-10-5-4-6-14-3/h10H,4-7H2,1-3H3
InChIKeyGLSHJANVQKWNES-UHFFFAOYSA-N
XLogP0.25
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxypropan-1-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine (CID 43524808) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine is COCCCNCc1nnc(C)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine?
The InChIKey is GLSHJANVQKWNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-8-11-12-9(13(8)2)7-10-5-4-6-14-3/h10H,4-7H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine has a molecular weight of 198.27 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 43524808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).