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

C12H15ClN4 — CID 62566822

IUPAC4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline
SMILESCc1nc(C)n(CCNc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN4/c1-9-15-10(2)17(16-9)8-7-14-12-5-3-11(13)4-6-12/h3-6,14H,7-8H2,1-2H3
InChIKeyMRXWEBIRUZUPNI-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.66
Rot. Bonds4

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

4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline (PubChem CID 62566822) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline
PubChem CID62566822
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline
SMILESCc1nc(C)n(CCNc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN4/c1-9-15-10(2)17(16-9)8-7-14-12-5-3-11(13)4-6-12/h3-6,14H,7-8H2,1-2H3
InChIKeyMRXWEBIRUZUPNI-UHFFFAOYSA-N
XLogP2.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline (CID 62566822) is 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline is Cc1nc(C)n(CCNc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline?
The InChIKey is MRXWEBIRUZUPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-9-15-10(2)17(16-9)8-7-14-12-5-3-11(13)4-6-12/h3-6,14H,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline?
4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline has a molecular weight of 250.73 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline is sourced from PubChem (CID 62566822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).