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

C12H16N4 — CID 62567609

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline
SMILESCc1nc(C)n(CCNc2ccccc2)n1
InChIInChI=1S/C12H16N4/c1-10-14-11(2)16(15-10)9-8-13-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyJCXRYAZSFDLNHS-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.01
Rot. Bonds4

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

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline (PubChem CID 62567609) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline
PubChem CID62567609
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline
SMILESCc1nc(C)n(CCNc2ccccc2)n1
InChIInChI=1S/C12H16N4/c1-10-14-11(2)16(15-10)9-8-13-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyJCXRYAZSFDLNHS-UHFFFAOYSA-N
XLogP2.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline (CID 62567609) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline is Cc1nc(C)n(CCNc2ccccc2)n1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline?
The InChIKey is JCXRYAZSFDLNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-10-14-11(2)16(15-10)9-8-13-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline has a molecular weight of 216.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]aniline is sourced from PubChem (CID 62567609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).