3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline

C10H11ClN4 — CID 62695858

IUPAC3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1cccc(Cl)c1
InChIInChI=1S/C10H11ClN4/c1-15-10(13-7-14-15)6-12-9-4-2-3-8(11)5-9/h2-5,7,12H,6H2,1H3
InChIKeyOWCJZKDTKNBOTR-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.08
Rot. Bonds3

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

3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 62695858) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID62695858
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1cccc(Cl)c1
InChIInChI=1S/C10H11ClN4/c1-15-10(13-7-14-15)6-12-9-4-2-3-8(11)5-9/h2-5,7,12H,6H2,1H3
InChIKeyOWCJZKDTKNBOTR-UHFFFAOYSA-N
XLogP2.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 79831912
3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 103579745
3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 113431866
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
methyl 3-[2-[3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]ethynyl]benzoate
CID 75512732
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79443116
3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62691967
3-chloro-N-[(1,5-dimethylbenzimidazol-2-yl)methyl]aniline
CID 60835526
2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115755785
4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide
CID 75468553
3-chloro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818064
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 62695858) is 3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1ncnc1CNc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is OWCJZKDTKNBOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-15-10(13-7-14-15)6-12-9-4-2-3-8(11)5-9/h2-5,7,12H,6H2,1H3.
What are the key properties of 3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 222.68 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 62695858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).