N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide

C12H14N4O2 — CID 155944475

IUPACN-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
SMILESCOc1cccc(-n2cc(CNC(C)=O)nn2)c1
InChIInChI=1S/C12H14N4O2/c1-9(17)13-7-10-8-16(15-14-10)11-4-3-5-12(6-11)18-2/h3-6,8H,7H2,1-2H3,(H,13,17)
InChIKeyKVFJWIPTWHAMOO-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.91
Rot. Bonds4

About N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide

N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide (PubChem CID 155944475) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
PubChem CID155944475
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
SMILESCOc1cccc(-n2cc(CNC(C)=O)nn2)c1
InChIInChI=1S/C12H14N4O2/c1-9(17)13-7-10-8-16(15-14-10)11-4-3-5-12(6-11)18-2/h3-6,8H,7H2,1-2H3,(H,13,17)
InChIKeyKVFJWIPTWHAMOO-UHFFFAOYSA-N
XLogP0.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 47089378
1-[1-(3-methoxyphenyl)triazol-4-yl]-N-methylpropan-2-amine
CID 117167633
4-methoxy-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzamide
CID 121197820
methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 178054633
2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline
CID 47092326
2-amino-N-[[1-(3-ethylphenyl)triazol-4-yl]methyl]acetamide
CID 114777919
2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone
CID 62580870
N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-3-methylquinolin-4-amine
CID 166219460
4-(1,3-benzothiazol-2-yl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]aniline
CID 171356816
1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275982
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea
CID 71855557

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide (CID 155944475) is N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide is COc1cccc(-n2cc(CNC(C)=O)nn2)c1.
What is the InChIKey of N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide?
The InChIKey is KVFJWIPTWHAMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9(17)13-7-10-8-16(15-14-10)11-4-3-5-12(6-11)18-2/h3-6,8H,7H2,1-2H3,(H,13,17).
What are the key properties of N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide?
N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide has a molecular weight of 246.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 155944475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).