2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

C15H14ClN5S — CID 38862897

IUPAC2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESCCn1c(SCc2ccc(Cl)nc2)nnc1-c1ccncc1
InChIInChI=1S/C15H14ClN5S/c1-2-21-14(12-5-7-17-8-6-12)19-20-15(21)22-10-11-3-4-13(16)18-9-11/h3-9H,2,10H2,1H3
InChIKeyIXZSHIURFJQPHR-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.70
Rot. Bonds5

About 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (PubChem CID 38862897) has the molecular formula C15H14ClN5S and a molecular weight of 331.83 g/mol. Its IUPAC name is 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
PubChem CID38862897
Molecular FormulaC15H14ClN5S
Molecular Weight331.83 g/mol
Exact Mass331.07
IUPAC Name2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESCCn1c(SCc2ccc(Cl)nc2)nnc1-c1ccncc1
InChIInChI=1S/C15H14ClN5S/c1-2-21-14(12-5-7-17-8-6-12)19-20-15(21)22-10-11-3-4-13(16)18-9-11/h3-9H,2,10H2,1H3
InChIKeyIXZSHIURFJQPHR-UHFFFAOYSA-N
XLogP3.70
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine with MolForge

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Related Compounds

4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
CID 55525009
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
4-[5-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 936676
2-chloro-5-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 31047768
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
3-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 17269496
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 47140825
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 752448

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The IUPAC name of 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (CID 38862897) is 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.
What is the SMILES notation for 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The canonical SMILES for 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is CCn1c(SCc2ccc(Cl)nc2)nnc1-c1ccncc1.
What is the InChIKey of 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The InChIKey is IXZSHIURFJQPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5S/c1-2-21-14(12-5-7-17-8-6-12)19-20-15(21)22-10-11-3-4-13(16)18-9-11/h3-9H,2,10H2,1H3.
What are the key properties of 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine has a molecular weight of 331.83 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is sourced from PubChem (CID 38862897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).