3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline

C15H13ClN4 — CID 28542666

IUPAC3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESClc1cccc(NCc2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C15H13ClN4/c16-12-5-4-6-13(9-12)17-10-14-11-18-20(19-14)15-7-2-1-3-8-15/h1-9,11,17H,10H2
InChIKeyOAXLOHGHAVLOQG-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.53
Rot. Bonds4

About 3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline

3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline (PubChem CID 28542666) has the molecular formula C15H13ClN4 and a molecular weight of 284.75 g/mol. Its IUPAC name is 3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline
PubChem CID28542666
Molecular FormulaC15H13ClN4
Molecular Weight284.75 g/mol
Exact Mass284.08
IUPAC Name3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESClc1cccc(NCc2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C15H13ClN4/c16-12-5-4-6-13(9-12)17-10-14-11-18-20(19-14)15-7-2-1-3-8-15/h1-9,11,17H,10H2
InChIKeyOAXLOHGHAVLOQG-UHFFFAOYSA-N
XLogP3.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28938086
3-methoxy-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28774635
2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 43733797
2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28774592
N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 113354522
N-[(1-benzylpyrazol-4-yl)methyl]-3-chloroaniline
CID 43503102
2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 29047782
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
2-[(3-chloroanilino)methyl]pyrimidin-5-amine
CID 105495577
2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 39871069
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-2-amine
CID 115623247
2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
CID 107850523

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline (CID 28542666) is 3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline is Clc1cccc(NCc2cnn(-c3ccccc3)n2)c1.
What is the InChIKey of 3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The InChIKey is OAXLOHGHAVLOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4/c16-12-5-4-6-13(9-12)17-10-14-11-18-20(19-14)15-7-2-1-3-8-15/h1-9,11,17H,10H2.
What are the key properties of 3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline?
3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline has a molecular weight of 284.75 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 28542666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).