5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile

C16H19ClN4 — CID 82208078

IUPAC5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
SMILESCCCCCCCn1nnc(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C16H19ClN4/c1-2-3-4-5-8-11-21-16(15(12-18)19-20-21)13-9-6-7-10-14(13)17/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeyNNXPRNYCPFTCOE-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.44
Rot. Bonds7

About 5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile

5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile (PubChem CID 82208078) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
PubChem CID82208078
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
SMILESCCCCCCCn1nnc(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C16H19ClN4/c1-2-3-4-5-8-11-21-16(15(12-18)19-20-21)13-9-6-7-10-14(13)17/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeyNNXPRNYCPFTCOE-UHFFFAOYSA-N
XLogP4.44
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile (CID 82208078) is 5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile is CCCCCCCn1nnc(C#N)c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile?
The InChIKey is NNXPRNYCPFTCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-2-3-4-5-8-11-21-16(15(12-18)19-20-21)13-9-6-7-10-14(13)17/h6-7,9-10H,2-5,8,11H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile?
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile has a molecular weight of 302.81 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile is sourced from PubChem (CID 82208078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).