4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile

C17H17N5 — CID 122494398

IUPAC4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccc(CN(c2ccc(C#N)cc2)N2C=NNC2)cc1
InChIInChI=1S/C17H17N5/c1-14-2-4-16(5-3-14)11-22(21-12-19-20-13-21)17-8-6-15(10-18)7-9-17/h2-9,12,20H,11,13H2,1H3
InChIKeyWZLMSJNAHFMLOU-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.59
Rot. Bonds4

About 4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile

4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile (PubChem CID 122494398) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile
PubChem CID122494398
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccc(CN(c2ccc(C#N)cc2)N2C=NNC2)cc1
InChIInChI=1S/C17H17N5/c1-14-2-4-16(5-3-14)11-22(21-12-19-20-13-21)17-8-6-15(10-18)7-9-17/h2-9,12,20H,11,13H2,1H3
InChIKeyWZLMSJNAHFMLOU-UHFFFAOYSA-N
XLogP2.59
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile?
The IUPAC name of 4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile (CID 122494398) is 4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile is Cc1ccc(CN(c2ccc(C#N)cc2)N2C=NNC2)cc1.
What is the InChIKey of 4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile?
The InChIKey is WZLMSJNAHFMLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c1-14-2-4-16(5-3-14)11-22(21-12-19-20-13-21)17-8-6-15(10-18)7-9-17/h2-9,12,20H,11,13H2,1H3.
What are the key properties of 4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile?
4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile has a molecular weight of 291.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,5-dihydro-1,2,4-triazol-4-yl-[(4-methylphenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 122494398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).