5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine

C13H25ClN4 — CID 114150805

IUPAC5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
SMILESCC(C)Cn1ncnc1CNCCCC(C)CCl
InChIInChI=1S/C13H25ClN4/c1-11(2)9-18-13(16-10-17-18)8-15-6-4-5-12(3)7-14/h10-12,15H,4-9H2,1-3H3
InChIKeyZYVFGTSCRAAHAM-UHFFFAOYSA-N
MW272.82 g/mol
LogP2.68
Rot. Bonds9

About 5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine

5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine (PubChem CID 114150805) has the molecular formula C13H25ClN4 and a molecular weight of 272.82 g/mol. Its IUPAC name is 5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine.

Molecular Properties

Compound Name5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
PubChem CID114150805
Molecular FormulaC13H25ClN4
Molecular Weight272.82 g/mol
Exact Mass272.18
IUPAC Name5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
SMILESCC(C)Cn1ncnc1CNCCCC(C)CCl
InChIInChI=1S/C13H25ClN4/c1-11(2)9-18-13(16-10-17-18)8-15-6-4-5-12(3)7-14/h10-12,15H,4-9H2,1-3H3
InChIKeyZYVFGTSCRAAHAM-UHFFFAOYSA-N
XLogP2.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine
CID 113487468
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-yloxybutan-1-amine
CID 106010104
N-[3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propyl]methanesulfonamide
CID 106336622
2-[3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propoxy]ethanol
CID 106309909
2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 102698021
2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 107155976
2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 106046503
4,4-dimethyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]pentan-1-ol
CID 104627997
N,N-dimethyl-1-[[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]cyclobutan-1-amine
CID 105416460
5-methyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
CID 115325336
1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine
CID 106167264
5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 66060167

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine?
The IUPAC name of 5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine (CID 114150805) is 5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine.
What is the SMILES notation for 5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine?
The canonical SMILES for 5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine is CC(C)Cn1ncnc1CNCCCC(C)CCl.
What is the InChIKey of 5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine?
The InChIKey is ZYVFGTSCRAAHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN4/c1-11(2)9-18-13(16-10-17-18)8-15-6-4-5-12(3)7-14/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine?
5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine has a molecular weight of 272.82 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine is sourced from PubChem (CID 114150805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).