2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline

C14H13N5 — CID 66487123

IUPAC2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1cc(-c2n[nH]c(-c3ccncc3)n2)ccc1N
InChIInChI=1S/C14H13N5/c1-9-8-11(2-3-12(9)15)14-17-13(18-19-14)10-4-6-16-7-5-10/h2-8H,15H2,1H3,(H,17,18,19)
InChIKeyLBKSKRIKPWOXKM-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.42
Rot. Bonds2

About 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline

2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 66487123) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID66487123
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1cc(-c2n[nH]c(-c3ccncc3)n2)ccc1N
InChIInChI=1S/C14H13N5/c1-9-8-11(2-3-12(9)15)14-17-13(18-19-14)10-4-6-16-7-5-10/h2-8H,15H2,1H3,(H,17,18,19)
InChIKeyLBKSKRIKPWOXKM-UHFFFAOYSA-N
XLogP2.42
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 66487188
2-methyl-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487194
4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 4570745
2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61339107
2-methyl-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487228
N'-amino-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carboximidamide
CID 127255966
3-(3-bromophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 918292
5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
CID 66487206
cis-(1R,3S)-2,2-dimethyl-3-[[4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391750
2-methyl-4-(1,3,5-triazin-2-yl)aniline
CID 82468520
2-chloro-5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569503
3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732820

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline (CID 66487123) is 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline is Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccc1N.
What is the InChIKey of 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is LBKSKRIKPWOXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c1-9-8-11(2-3-12(9)15)14-17-13(18-19-14)10-4-6-16-7-5-10/h2-8H,15H2,1H3,(H,17,18,19).
What are the key properties of 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline?
2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 251.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 66487123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).