3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile

C15H17ClN4O2 — CID 70373575

IUPAC3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
SMILESCC(C)(C#N)C(O)(COc1ccc(Cl)cc1)Cc1ncn[nH]1
InChIInChI=1S/C15H17ClN4O2/c1-14(2,8-17)15(21,7-13-18-10-19-20-13)9-22-12-5-3-11(16)4-6-12/h3-6,10,21H,7,9H2,1-2H3,(H,18,19,20)
InChIKeyNYFYVUOGKZGDFT-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.36
Rot. Bonds6

About 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile

3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile (PubChem CID 70373575) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
PubChem CID70373575
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
SMILESCC(C)(C#N)C(O)(COc1ccc(Cl)cc1)Cc1ncn[nH]1
InChIInChI=1S/C15H17ClN4O2/c1-14(2,8-17)15(21,7-13-18-10-19-20-13)9-22-12-5-3-11(16)4-6-12/h3-6,10,21H,7,9H2,1-2H3,(H,18,19,20)
InChIKeyNYFYVUOGKZGDFT-UHFFFAOYSA-N
XLogP2.36
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile with MolForge

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Related Compounds

3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 70373649
1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol
CID 70514961
1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
CID 57008011
3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
CID 70528179
1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
CID 68738299
2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64517612
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
CID 58234227
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
CID 23171100
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63083114
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile
CID 121248303

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile (CID 70373575) is 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile is CC(C)(C#N)C(O)(COc1ccc(Cl)cc1)Cc1ncn[nH]1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
The InChIKey is NYFYVUOGKZGDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-14(2,8-17)15(21,7-13-18-10-19-20-13)9-22-12-5-3-11(16)4-6-12/h3-6,10,21H,7,9H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile has a molecular weight of 320.78 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile is sourced from PubChem (CID 70373575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).