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

C21H21ClN4O — CID 15036518

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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Related Compounds

2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile
CID 14699393
2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CID 14699394
4-phenyl-2-(4-phenylphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CID 19910726
2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile
CID 15036493
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile
CID 15390071
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile
CID 139651598
(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile
CID 67877184
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
4-(4-chlorophenyl)-2-(1-methylsulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 14403431

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).