3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine

C13H16Cl2N4 — CID 83967900

IUPAC3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine
SMILESCc1cc(Cl)ccc1-n1c(CCl)nnc1CCCN
InChIInChI=1S/C13H16Cl2N4/c1-9-7-10(15)4-5-11(9)19-12(3-2-6-16)17-18-13(19)8-14/h4-5,7H,2-3,6,8,16H2,1H3
InChIKeyBTCKMPJKIMZYOT-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.86
Rot. Bonds5

About 3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine

3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 83967900) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.20 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID83967900
Molecular FormulaC13H16Cl2N4
Molecular Weight299.20 g/mol
Exact Mass298.08
IUPAC Name3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine
SMILESCc1cc(Cl)ccc1-n1c(CCl)nnc1CCCN
InChIInChI=1S/C13H16Cl2N4/c1-9-7-10(15)4-5-11(9)19-12(3-2-6-16)17-18-13(19)8-14/h4-5,7H,2-3,6,8,16H2,1H3
InChIKeyBTCKMPJKIMZYOT-UHFFFAOYSA-N
XLogP2.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.86
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-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968346
4-[3-(3-aminopropyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]benzoic acid
CID 83968285
2-[4-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968020
5-chloro-2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43659708
[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine
CID 82195240
4-(4-chloro-2-methylphenyl)butan-1-amine
CID 82282107
2-[1-(4-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 82297303
1-(4-chloro-2-methylphenyl)-4-methyltriazole
CID 118286812
3-(chloromethyl)-5-(5-chloro-2-methylphenyl)-4-methyl-1,2,4-triazole
CID 82890305
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
5-chloro-2-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43666896
3-[4-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461364

Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine (CID 83967900) is 3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine is Cc1cc(Cl)ccc1-n1c(CCl)nnc1CCCN.
What is the InChIKey of 3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is BTCKMPJKIMZYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-9-7-10(15)4-5-11(9)19-12(3-2-6-16)17-18-13(19)8-14/h4-5,7H,2-3,6,8,16H2,1H3.
What are the key properties of 3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine?
3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 299.20 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 83967900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).