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4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

C21H21ClN4O — CID 15036518

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
SMILESCCOc1ccccc1C(C#N)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C21H21ClN4O/c1-2-27-20-6-4-3-5-19(20)21(13-23,14-26-16-24-15-25-26)12-11-17-7-9-18(22)10-8-17/h3-10,15-16H,2,11-12,14H2,1H3
InChIKeyODNMDTXSOORIMP-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.42
Rot. Bonds8

About 4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile (PubChem CID 15036518) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
PubChem CID15036518
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
SMILESCCOc1ccccc1C(C#N)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C21H21ClN4O/c1-2-27-20-6-4-3-5-19(20)21(13-23,14-26-16-24-15-25-26)12-11-17-7-9-18(22)10-8-17/h3-10,15-16H,2,11-12,14H2,1H3
InChIKeyODNMDTXSOORIMP-UHFFFAOYSA-N
XLogP4.42
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile (CID 15036518) is 4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is CCOc1ccccc1C(C#N)(CCc1ccc(Cl)cc1)Cn1cncn1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
The InChIKey is ODNMDTXSOORIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-2-27-20-6-4-3-5-19(20)21(13-23,14-26-16-24-15-25-26)12-11-17-7-9-18(22)10-8-17/h3-10,15-16H,2,11-12,14H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile has a molecular weight of 380.88 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is sourced from PubChem (CID 15036518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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