2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile

C12H12N4O — CID 171338528

IUPAC2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile
SMILESCOc1ccc(Cn2cc(CC#N)nn2)cc1
InChIInChI=1S/C12H12N4O/c1-17-12-4-2-10(3-5-12)8-16-9-11(6-7-13)14-15-16/h2-5,9H,6,8H2,1H3
InChIKeyRAMYSYCYTCYHTC-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.40
Rot. Bonds4

About 2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile

2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile (PubChem CID 171338528) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile
PubChem CID171338528
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile
SMILESCOc1ccc(Cn2cc(CC#N)nn2)cc1
InChIInChI=1S/C12H12N4O/c1-17-12-4-2-10(3-5-12)8-16-9-11(6-7-13)14-15-16/h2-5,9H,6,8H2,1H3
InChIKeyRAMYSYCYTCYHTC-UHFFFAOYSA-N
XLogP1.40
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
4-ethenyl-1-[(4-methoxyphenyl)methyl]triazole
CID 69000286
3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
CID 24522665
1-[(4-methoxyphenyl)methyl]-N,N-diphenyltriazol-4-amine
CID 177499742
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
CID 71653121
4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
CID 62401413
4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
CID 162666489
lithium 1-[(4-methoxyphenyl)methyl]-4H-pyrazol-4-ide
CID 23691147
[1-[2-[(4-methoxyphenyl)methoxy]ethyl]triazol-4-yl]methanamine
CID 62456677
3-imino-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]propanenitrile
CID 123181538

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile (CID 171338528) is 2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile is COc1ccc(Cn2cc(CC#N)nn2)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile?
The InChIKey is RAMYSYCYTCYHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-17-12-4-2-10(3-5-12)8-16-9-11(6-7-13)14-15-16/h2-5,9H,6,8H2,1H3.
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile?
2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]acetonitrile is sourced from PubChem (CID 171338528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).