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

C13H25ClN4 — CID 106167264

IUPAC1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine
SMILESCCC(C)(CCCl)NCc1ncnn1CC(C)C
InChIInChI=1S/C13H25ClN4/c1-5-13(4,6-7-14)16-8-12-15-10-17-18(12)9-11(2)3/h10-11,16H,5-9H2,1-4H3
InChIKeyFWLIVNRHANZOCG-UHFFFAOYSA-N
MW272.82 g/mol
LogP2.82
Rot. Bonds8

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

1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine (PubChem CID 106167264) has the molecular formula C13H25ClN4 and a molecular weight of 272.82 g/mol. Its IUPAC name is 1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine.

Molecular Properties

Compound Name1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine
PubChem CID106167264
Molecular FormulaC13H25ClN4
Molecular Weight272.82 g/mol
Exact Mass272.18
IUPAC Name1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine
SMILESCCC(C)(CCCl)NCc1ncnn1CC(C)C
InChIInChI=1S/C13H25ClN4/c1-5-13(4,6-7-14)16-8-12-15-10-17-18(12)9-11(2)3/h10-11,16H,5-9H2,1-4H3
InChIKeyFWLIVNRHANZOCG-UHFFFAOYSA-N
XLogP2.82
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-amine
CID 115970075
5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 66060167
3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 79789679
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 107155976
4,4-dimethyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]pentan-1-ol
CID 104627997
5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 114150805
2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-ol
CID 66023702
1-(tert-butylamino)-2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 66040131
2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]-3-methylsulfanylpropan-2-ol
CID 106247179
2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 102698021
(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 83195321

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine?
The IUPAC name of 1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine (CID 106167264) is 1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine.
What is the SMILES notation for 1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine?
The canonical SMILES for 1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine is CCC(C)(CCCl)NCc1ncnn1CC(C)C.
What is the InChIKey of 1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine?
The InChIKey is FWLIVNRHANZOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN4/c1-5-13(4,6-7-14)16-8-12-15-10-17-18(12)9-11(2)3/h10-11,16H,5-9H2,1-4H3.
What are the key properties of 1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine?
1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine has a molecular weight of 272.82 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine is sourced from PubChem (CID 106167264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).