2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile

C19H25ClN4 — CID 139651598

IUPAC2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile
SMILESCCCCC(CCC)C(C#N)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4/c1-3-5-7-16(6-4-2)19(12-21,13-24-15-22-14-23-24)17-8-10-18(20)11-9-17/h8-11,14-16H,3-7,13H2,1-2H3
InChIKeyUQIBTFANYZQKGJ-UHFFFAOYSA-N
MW344.89 g/mol
LogP5.00
Rot. Bonds9

About 2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile

2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile (PubChem CID 139651598) has the molecular formula C19H25ClN4 and a molecular weight of 344.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile
PubChem CID139651598
Molecular FormulaC19H25ClN4
Molecular Weight344.89 g/mol
Exact Mass344.18
IUPAC Name2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile
SMILESCCCCC(CCC)C(C#N)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4/c1-3-5-7-16(6-4-2)19(12-21,13-24-15-22-14-23-24)17-8-10-18(20)11-9-17/h8-11,14-16H,3-7,13H2,1-2H3
InChIKeyUQIBTFANYZQKGJ-UHFFFAOYSA-N
XLogP5.00
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
(2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10712647
1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole
CID 71296090
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpentan-2-ol
CID 139941557
(2R,3R)-2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-(triazol-2-yl)butan-2-ol
CID 10313850
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
1-(2,3-dimethylheptyl)-1,2,4-triazole
CID 126695073
2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile
CID 70381704

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile (CID 139651598) is 2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile is CCCCC(CCC)C(C#N)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile?
The InChIKey is UQIBTFANYZQKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4/c1-3-5-7-16(6-4-2)19(12-21,13-24-15-22-14-23-24)17-8-10-18(20)11-9-17/h8-11,14-16H,3-7,13H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile?
2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile has a molecular weight of 344.89 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile is sourced from PubChem (CID 139651598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).