2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine

C19H19ClN4OS — CID 78815811

IUPAC2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SCCc1ccccn1
InChIInChI=1S/C19H19ClN4OS/c1-2-12-24-18(14-25-17-8-6-15(20)7-9-17)22-23-19(24)26-13-10-16-5-3-4-11-21-16/h2-9,11H,1,10,12-14H2
InChIKeyNEPNMSFEXUYZAQ-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.43
Rot. Bonds9

About 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine

2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine (PubChem CID 78815811) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine.

Molecular Properties

Compound Name2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
PubChem CID78815811
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SCCc1ccccn1
InChIInChI=1S/C19H19ClN4OS/c1-2-12-24-18(14-25-17-8-6-15(20)7-9-17)22-23-19(24)26-13-10-16-5-3-4-11-21-16/h2-9,11H,1,10,12-14H2
InChIKeyNEPNMSFEXUYZAQ-UHFFFAOYSA-N
XLogP4.43
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2434234
3-[(4-chlorophenoxy)methyl]-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 78764555
3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78764551
3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2081924
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 666462
2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 78815809
N-tert-butyl-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78764509
3-[(4-chlorophenoxy)methyl]-5-[[1-(methylsulfonylmethyl)cyclopropyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 71907303
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17302403
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457
3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112803000
5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 78850747

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
The IUPAC name of 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine (CID 78815811) is 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine.
What is the SMILES notation for 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
The canonical SMILES for 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine is C=CCn1c(COc2ccc(Cl)cc2)nnc1SCCc1ccccn1.
What is the InChIKey of 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
The InChIKey is NEPNMSFEXUYZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-2-12-24-18(14-25-17-8-6-15(20)7-9-17)22-23-19(24)26-13-10-16-5-3-4-11-21-16/h2-9,11H,1,10,12-14H2.
What are the key properties of 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine?
2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine has a molecular weight of 386.91 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine is sourced from PubChem (CID 78815811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).