N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine

C14H19ClN4 — CID 43671189

IUPACN-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnn(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C14H19ClN4/c1-4-8-16-10(2)14-11(3)19(18-17-14)13-7-5-6-12(15)9-13/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyHNQCUOUZQPNODF-UHFFFAOYSA-N
MW278.79 g/mol
LogP3.29
Rot. Bonds5

About N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine

N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine (PubChem CID 43671189) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
PubChem CID43671189
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC NameN-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnn(-c2cccc(Cl)c2)c1C
InChIInChI=1S/C14H19ClN4/c1-4-8-16-10(2)14-11(3)19(18-17-14)13-7-5-6-12(15)9-13/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyHNQCUOUZQPNODF-UHFFFAOYSA-N
XLogP3.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671120
1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671186
N-[1-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671182
4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile
CID 43671116
N-[1-[1-(2-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671334
N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 82802534
1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671119
N-ethyl-1-[5-methyl-1-(4-propan-2-ylphenyl)triazol-4-yl]ethanamine
CID 43671245
1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107577513
(1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 97230394
1-[1-(3-bromophenyl)-5-methyltriazol-4-yl]-N-methylethanamine
CID 43671298
ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate
CID 97100019

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine (CID 43671189) is N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine is CCCNC(C)c1nnn(-c2cccc(Cl)c2)c1C.
What is the InChIKey of N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine?
The InChIKey is HNQCUOUZQPNODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-4-8-16-10(2)14-11(3)19(18-17-14)13-7-5-6-12(15)9-13/h5-7,9-10,16H,4,8H2,1-3H3.
What are the key properties of N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine?
N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine has a molecular weight of 278.79 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 43671189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).