5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide

C11H13N5O2 — CID 169404272

IUPAC5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
SMILESCOc1ccc(-c2n[nH]nc2C(N)=O)cc1CN
InChIInChI=1S/C11H13N5O2/c1-18-8-3-2-6(4-7(8)5-12)9-10(11(13)17)15-16-14-9/h2-4H,5,12H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyQFRYKIHRCUTWKH-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.04
Rot. Bonds4

About 5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide

5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide (PubChem CID 169404272) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
PubChem CID169404272
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
SMILESCOc1ccc(-c2n[nH]nc2C(N)=O)cc1CN
InChIInChI=1S/C11H13N5O2/c1-18-8-3-2-6(4-7(8)5-12)9-10(11(13)17)15-16-14-9/h2-4H,5,12H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyQFRYKIHRCUTWKH-UHFFFAOYSA-N
XLogP0.04
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(diethylaminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402966
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
CID 169402123
5-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169402819
5-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402827
5-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402986
5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169403048
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402338
[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 4-methylbenzoate
CID 169403764
5-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403158

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide (CID 169404272) is 5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide is COc1ccc(-c2n[nH]nc2C(N)=O)cc1CN.
What is the InChIKey of 5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide?
The InChIKey is QFRYKIHRCUTWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-18-8-3-2-6(4-7(8)5-12)9-10(11(13)17)15-16-14-9/h2-4H,5,12H2,1H3,(H2,13,17)(H,14,15,16).
What are the key properties of 5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide?
5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide has a molecular weight of 247.26 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).