2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline

C12H16N4 — CID 43694606

IUPAC2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline
SMILESCCCNc1ccccc1-c1n[nH]c(C)n1
InChIInChI=1S/C12H16N4/c1-3-8-13-11-7-5-4-6-10(11)12-14-9(2)15-16-12/h4-7,13H,3,8H2,1-2H3,(H,14,15,16)
InChIKeyMVTPWDFAJCCQTQ-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.60
Rot. Bonds4

About 2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline

2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline (PubChem CID 43694606) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline.

Molecular Properties

Compound Name2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline
PubChem CID43694606
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline
SMILESCCCNc1ccccc1-c1n[nH]c(C)n1
InChIInChI=1S/C12H16N4/c1-3-8-13-11-7-5-4-6-10(11)12-14-9(2)15-16-12/h4-7,13H,3,8H2,1-2H3,(H,14,15,16)
InChIKeyMVTPWDFAJCCQTQ-UHFFFAOYSA-N
XLogP2.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 43694567
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 62742894
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 43694598
N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 43694610
2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 47423979
4-(methylamino)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 60841888
3-(2-iodophenyl)-5-methyl-1H-1,2,4-triazole
CID 43166774
5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid
CID 60942165
4-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cycloheptan-1-amine
CID 65080101
2-chloro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 43698496
2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid
CID 114897949
1-(aminomethyl)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide
CID 115452444

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline?
The IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline (CID 43694606) is 2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline.
What is the SMILES notation for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline?
The canonical SMILES for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline is CCCNc1ccccc1-c1n[nH]c(C)n1.
What is the InChIKey of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline?
The InChIKey is MVTPWDFAJCCQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-3-8-13-11-7-5-4-6-10(11)12-14-9(2)15-16-12/h4-7,13H,3,8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline?
2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline has a molecular weight of 216.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline is sourced from PubChem (CID 43694606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).