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

C13H18N4 — CID 62566821

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCn2nc(C)nc2C)cc1
InChIInChI=1S/C13H18N4/c1-10-4-6-13(7-5-10)14-8-9-17-12(3)15-11(2)16-17/h4-7,14H,8-9H2,1-3H3
InChIKeyTZJCZYXJRHPEIC-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.32
Rot. Bonds4

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

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline (PubChem CID 62566821) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline
PubChem CID62566821
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCn2nc(C)nc2C)cc1
InChIInChI=1S/C13H18N4/c1-10-4-6-13(7-5-10)14-8-9-17-12(3)15-11(2)16-17/h4-7,14H,8-9H2,1-3H3
InChIKeyTZJCZYXJRHPEIC-UHFFFAOYSA-N
XLogP2.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline
CID 22493236
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
N-[4-(diethylamino)benzyl]-1-propyl-1H-tetrazol-5-amine
CID 834702
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
CID 9840212
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 9903932
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2,5-dimethyl-1,2,4-triazol-3-yl)aniline
CID 22493225
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-ethyl-1,2,4-triazol-3-yl)aniline
CID 22493263
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propyl-1,2,4-triazol-3-yl)aniline
CID 22493265
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 22493343
2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
CID 22493367
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 22493408
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline (CID 62566821) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline is Cc1ccc(NCCn2nc(C)nc2C)cc1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline?
The InChIKey is TZJCZYXJRHPEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10-4-6-13(7-5-10)14-8-9-17-12(3)15-11(2)16-17/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4-methylaniline has a molecular weight of 230.31 g/mol, XLogP of 2.32, 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]-4-methylaniline is sourced from PubChem (CID 62566821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).