2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile

C14H17N5 — CID 116692734

IUPAC2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile
SMILESCc1nc(C)n(CCC(N)(C#N)c2ccccc2)n1
InChIInChI=1S/C14H17N5/c1-11-17-12(2)19(18-11)9-8-14(16,10-15)13-6-4-3-5-7-13/h3-7H,8-9,16H2,1-2H3
InChIKeyGGUXLHJUHKYDMR-UHFFFAOYSA-N
MW255.33 g/mol
LogP1.66
Rot. Bonds4

About 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile

2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile (PubChem CID 116692734) has the molecular formula C14H17N5 and a molecular weight of 255.33 g/mol. Its IUPAC name is 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile
PubChem CID116692734
Molecular FormulaC14H17N5
Molecular Weight255.33 g/mol
Exact Mass255.15
IUPAC Name2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile
SMILESCc1nc(C)n(CCC(N)(C#N)c2ccccc2)n1
InChIInChI=1S/C14H17N5/c1-11-17-12(2)19(18-11)9-8-14(16,10-15)13-6-4-3-5-7-13/h3-7H,8-9,16H2,1-2H3
InChIKeyGGUXLHJUHKYDMR-UHFFFAOYSA-N
XLogP1.66
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile
CID 116693277
2-amino-4-(3,5-dimethylpiperidin-1-yl)-2-phenylbutanenitrile
CID 116692281
2-amino-4-(2,2-dimethylpyrrolidin-1-yl)-2-phenylbutanenitrile
CID 116692576
2-amino-2-phenyl-4-pyridin-2-ylsulfanylbutanenitrile
CID 116693137
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylbutanenitrile
CID 116692572
2-amino-4-(2,3-dihydroindol-1-yl)-2-phenylbutanenitrile
CID 116692280
2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile
CID 61230235
2-amino-4-(4-cyclopropylpiperazin-1-yl)-2-phenylbutanenitrile
CID 116692537
2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide
CID 114231878
2-amino-4-[ethyl(propan-2-yl)amino]-2-phenylbutanenitrile
CID 116692380
2-amino-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylbutanenitrile
CID 116692648
2-amino-4-(2-ethylpiperidin-1-yl)-2-phenylbutanenitrile
CID 116692385

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile?
The IUPAC name of 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile (CID 116692734) is 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile.
What is the SMILES notation for 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile?
The canonical SMILES for 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile is Cc1nc(C)n(CCC(N)(C#N)c2ccccc2)n1.
What is the InChIKey of 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile?
The InChIKey is GGUXLHJUHKYDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-11-17-12(2)19(18-11)9-8-14(16,10-15)13-6-4-3-5-7-13/h3-7H,8-9,16H2,1-2H3.
What are the key properties of 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile?
2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile has a molecular weight of 255.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenylbutanenitrile is sourced from PubChem (CID 116692734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).