3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

C13H16ClN3OS — CID 47095235

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SCc1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3OS/c1-18-7-3-6-17-10-15-16-13(17)19-9-11-4-2-5-12(14)8-11/h2,4-5,8,10H,3,6-7,9H2,1H3
InChIKeyTUUWWYDDFHMTMH-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.26
Rot. Bonds7

About 3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (PubChem CID 47095235) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
PubChem CID47095235
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SCc1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3OS/c1-18-7-3-6-17-10-15-16-13(17)19-9-11-4-2-5-12(14)8-11/h2,4-5,8,10H,3,6-7,9H2,1H3
InChIKeyTUUWWYDDFHMTMH-UHFFFAOYSA-N
XLogP3.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47095224
4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 47095203
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole
CID 87018067
3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 86914585
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 87018075
1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759597
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47095250
3-benzylsulfanyl-4-butyl-1,2,4-triazole
CID 54156099
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 47003904
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759730
3-[(3-chlorophenyl)methylsulfanyl]-4-(1-phenylethyl)-1,2,4-triazole
CID 166185333

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (CID 47095235) is 3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is COCCCn1cnnc1SCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The InChIKey is TUUWWYDDFHMTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-18-7-3-6-17-10-15-16-13(17)19-9-11-4-2-5-12(14)8-11/h2,4-5,8,10H,3,6-7,9H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole has a molecular weight of 297.81 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 47095235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).