2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine

C14H21ClN4 — CID 142949150

IUPAC2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine
SMILESCCCCCc1nnc(C2=CNC(Cl)C=C2)n1CC
InChIInChI=1S/C14H21ClN4/c1-3-5-6-7-13-17-18-14(19(13)4-2)11-8-9-12(15)16-10-11/h8-10,12,16H,3-7H2,1-2H3
InChIKeyUPVCBVHXVJRIEP-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.10
Rot. Bonds6

About 2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine

2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine (PubChem CID 142949150) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine.

Molecular Properties

Compound Name2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine
PubChem CID142949150
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine
SMILESCCCCCc1nnc(C2=CNC(Cl)C=C2)n1CC
InChIInChI=1S/C14H21ClN4/c1-3-5-6-7-13-17-18-14(19(13)4-2)11-8-9-12(15)16-10-11/h8-10,12,16H,3-7H2,1-2H3
InChIKeyUPVCBVHXVJRIEP-UHFFFAOYSA-N
XLogP3.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[3-(6-Chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine
CID 123361652
3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole
CID 142140854
3-chloro-5-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
CID 165452362
3-chloro-5-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
CID 165452363
3-chloro-5-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine
CID 165459920

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine?
The IUPAC name of 2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine (CID 142949150) is 2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine.
What is the SMILES notation for 2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine?
The canonical SMILES for 2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine is CCCCCc1nnc(C2=CNC(Cl)C=C2)n1CC.
What is the InChIKey of 2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine?
The InChIKey is UPVCBVHXVJRIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-3-5-6-7-13-17-18-14(19(13)4-2)11-8-9-12(15)16-10-11/h8-10,12,16H,3-7H2,1-2H3.
What are the key properties of 2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine?
2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine has a molecular weight of 280.80 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine is sourced from PubChem (CID 142949150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).