N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline

C16H16N4 — CID 43839988

IUPACN-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESCc1cccc(-c2n[nH]c(CNc3ccccc3)n2)c1
InChIInChI=1S/C16H16N4/c1-12-6-5-7-13(10-12)16-18-15(19-20-16)11-17-14-8-3-2-4-9-14/h2-10,17H,11H2,1H3,(H,18,19,20)
InChIKeyMHXMUTSBRRXKJT-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.39
Rot. Bonds4

About N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline

N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (PubChem CID 43839988) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
PubChem CID43839988
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC NameN-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESCc1cccc(-c2n[nH]c(CNc3ccccc3)n2)c1
InChIInChI=1S/C16H16N4/c1-12-6-5-7-13(10-12)16-18-15(19-20-16)11-17-14-8-3-2-4-9-14/h2-10,17H,11H2,1H3,(H,18,19,20)
InChIKeyMHXMUTSBRRXKJT-UHFFFAOYSA-N
XLogP3.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840038
3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61353986
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62732644
4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840001
5-bromo-3-(3-methylphenyl)-1H-1,2,4-triazole
CID 51072233
N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935634
1-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 82569006
N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935874
2-N,2-N,5,6-tetramethyl-4-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 50981416
N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline
CID 43840047
2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide
CID 46398079
N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935760

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline (CID 43839988) is N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is Cc1cccc(-c2n[nH]c(CNc3ccccc3)n2)c1.
What is the InChIKey of N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
The InChIKey is MHXMUTSBRRXKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-12-6-5-7-13(10-12)16-18-15(19-20-16)11-17-14-8-3-2-4-9-14/h2-10,17H,11H2,1H3,(H,18,19,20).
What are the key properties of N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline?
N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline has a molecular weight of 264.33 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline is sourced from PubChem (CID 43839988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).