N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine

C11H14N4O — CID 51051713

IUPACN-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(CNc2n[nH]c(C)n2)cc1
InChIInChI=1S/C11H14N4O/c1-8-13-11(15-14-8)12-7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3,(H2,12,13,14,15)
InChIKeyCCIVYBGZFIXWCS-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.73
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine

N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine (PubChem CID 51051713) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine
PubChem CID51051713
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(CNc2n[nH]c(C)n2)cc1
InChIInChI=1S/C11H14N4O/c1-8-13-11(15-14-8)12-7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3,(H2,12,13,14,15)
InChIKeyCCIVYBGZFIXWCS-UHFFFAOYSA-N
XLogP1.73
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine (CID 51051713) is N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine is COc1ccc(CNc2n[nH]c(C)n2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
The InChIKey is CCIVYBGZFIXWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-8-13-11(15-14-8)12-7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3,(H2,12,13,14,15).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine has a molecular weight of 218.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 51051713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).