2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile

C16H13N5O — CID 82370417

IUPAC2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile
SMILESCOc1ccccc1-c1nnn(-c2ccccc2C#N)c1N
InChIInChI=1S/C16H13N5O/c1-22-14-9-5-3-7-12(14)15-16(18)21(20-19-15)13-8-4-2-6-11(13)10-17/h2-9H,18H2,1H3
InChIKeyXBSGVQFRTXZUMG-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.40
Rot. Bonds3

About 2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile

2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile (PubChem CID 82370417) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile
PubChem CID82370417
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile
SMILESCOc1ccccc1-c1nnn(-c2ccccc2C#N)c1N
InChIInChI=1S/C16H13N5O/c1-22-14-9-5-3-7-12(14)15-16(18)21(20-19-15)13-8-4-2-6-11(13)10-17/h2-9H,18H2,1H3
InChIKeyXBSGVQFRTXZUMG-UHFFFAOYSA-N
XLogP2.40
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-amino-4-(3,4-dimethylphenyl)triazol-1-yl]benzonitrile
CID 82370409
5-(2-methoxy-5-methylphenyl)-3-(2-methylphenyl)triazol-4-amine
CID 82370480
5-(2,5-difluorophenyl)-3-(2-methoxyphenyl)triazol-4-amine
CID 82370673
3-(2-methoxyphenyl)-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
CID 70259344
5-(4-methoxy-3-methylphenyl)-3-(2-methylphenyl)triazol-4-amine
CID 82370481
2-amino-3-(2-methoxyphenoxy)benzonitrile
CID 104717142
4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
CID 15889206
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2665927
2-[5-amino-4-(4-methoxy-3-methylphenyl)triazol-1-yl]phenol
CID 82370610
2-ethynyl-3-(2-methoxyphenyl)benzonitrile
CID 87527012
6-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 15764367
2-amino-4-(2-methoxyphenyl)-6-methylsulfanylpyrimidine-5-carbonitrile
CID 18507388

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile?
The IUPAC name of 2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile (CID 82370417) is 2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile is COc1ccccc1-c1nnn(-c2ccccc2C#N)c1N.
What is the InChIKey of 2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile?
The InChIKey is XBSGVQFRTXZUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-22-14-9-5-3-7-12(14)15-16(18)21(20-19-15)13-8-4-2-6-11(13)10-17/h2-9H,18H2,1H3.
What are the key properties of 2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile?
2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile has a molecular weight of 291.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(2-methoxyphenyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 82370417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).