3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline

C11H13ClN4 — CID 43524731

IUPAC3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nnc(CNc2cccc(Cl)c2)n1C
InChIInChI=1S/C11H13ClN4/c1-8-14-15-11(16(8)2)7-13-10-5-3-4-9(12)6-10/h3-6,13H,7H2,1-2H3
InChIKeyUBOUAAMBKAJMFC-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.39
Rot. Bonds3

About 3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline

3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 43524731) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID43524731
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nnc(CNc2cccc(Cl)c2)n1C
InChIInChI=1S/C11H13ClN4/c1-8-14-15-11(16(8)2)7-13-10-5-3-4-9(12)6-10/h3-6,13H,7H2,1-2H3
InChIKeyUBOUAAMBKAJMFC-UHFFFAOYSA-N
XLogP2.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline
CID 43524797
N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide
CID 43524723
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline
CID 54965119
2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524673
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695858
3-chloro-N-[(1,5-dimethylbenzimidazol-2-yl)methyl]aniline
CID 60835526
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylaniline
CID 43524706
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839638
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-iodoaniline
CID 43524796
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3167410
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43524715

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline (CID 43524731) is 3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline is Cc1nnc(CNc2cccc(Cl)c2)n1C.
What is the InChIKey of 3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is UBOUAAMBKAJMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-8-14-15-11(16(8)2)7-13-10-5-3-4-9(12)6-10/h3-6,13H,7H2,1-2H3.
What are the key properties of 3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 236.71 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 43524731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).