1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile

C13H11N5 — CID 114015832

IUPAC1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile
SMILESCn1ncnc1Cn1ccc2c(C#N)cccc21
InChIInChI=1S/C13H11N5/c1-17-13(15-9-16-17)8-18-6-5-11-10(7-14)3-2-4-12(11)18/h2-6,9H,8H2,1H3
InChIKeyBHUOBHRIXBFGTI-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.69
Rot. Bonds2

About 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile

1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile (PubChem CID 114015832) has the molecular formula C13H11N5 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile
PubChem CID114015832
Molecular FormulaC13H11N5
Molecular Weight237.27 g/mol
Exact Mass237.10
IUPAC Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile
SMILESCn1ncnc1Cn1ccc2c(C#N)cccc21
InChIInChI=1S/C13H11N5/c1-17-13(15-9-16-17)8-18-6-5-11-10(7-14)3-2-4-12(11)18/h2-6,9H,8H2,1H3
InChIKeyBHUOBHRIXBFGTI-UHFFFAOYSA-N
XLogP1.69
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbonitrile
CID 107919071
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-4-carbonitrile
CID 107919198
1-[(1-methyltriazol-4-yl)methyl]indole-4-carbonitrile
CID 114015841
1-[(2-methyltetrazol-5-yl)methyl]indole-4-carbonitrile
CID 107919149
1-(2-aminoethyl)indole-4-carbonitrile
CID 103846349
1-[(2-cyano-3-pyridinyl)methyl]indole-4-carbonitrile
CID 107919175
1-(cyanomethyl)indole-4-carbonitrile
CID 107919207
1-(3-hydroxybutyl)indole-4-carbonitrile
CID 107918979
1-[(4-aminophenyl)methyl]indole-4-carbonitrile
CID 107918478
1-but-2-ynylindole-4-carbonitrile
CID 107919088
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
1-(3-methylbut-3-enyl)indole-4-carbonitrile
CID 107919182

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile?
The IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile (CID 114015832) is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile?
The canonical SMILES for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile is Cn1ncnc1Cn1ccc2c(C#N)cccc21.
What is the InChIKey of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile?
The InChIKey is BHUOBHRIXBFGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5/c1-17-13(15-9-16-17)8-18-6-5-11-10(7-14)3-2-4-12(11)18/h2-6,9H,8H2,1H3.
What are the key properties of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile?
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile has a molecular weight of 237.27 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile is sourced from PubChem (CID 114015832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).