3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

C15H16ClN3OS2 — CID 86914585

IUPAC3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H16ClN3OS2/c1-20-8-4-7-19-10-17-18-15(19)21-9-13-14(16)11-5-2-3-6-12(11)22-13/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyTVLSFIMCMWWPLV-UHFFFAOYSA-N
MW353.90 g/mol
LogP4.47
Rot. Bonds7

About 3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (PubChem CID 86914585) has the molecular formula C15H16ClN3OS2 and a molecular weight of 353.90 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
PubChem CID86914585
Molecular FormulaC15H16ClN3OS2
Molecular Weight353.90 g/mol
Exact Mass353.04
IUPAC Name3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H16ClN3OS2/c1-20-8-4-7-19-10-17-18-15(19)21-9-13-14(16)11-5-2-3-6-12(11)22-13/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyTVLSFIMCMWWPLV-UHFFFAOYSA-N
XLogP4.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 47095235
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 78832437
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47095250
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 87018075
5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole
CID 87018067
3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47095224
1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759597
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759730
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 2649911
5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 86921460
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759792

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (CID 86914585) is 3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is COCCCn1cnnc1SCc1sc2ccccc2c1Cl.
What is the InChIKey of 3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The InChIKey is TVLSFIMCMWWPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS2/c1-20-8-4-7-19-10-17-18-15(19)21-9-13-14(16)11-5-2-3-6-12(11)22-13/h2-3,5-6,10H,4,7-9H2,1H3.
What are the key properties of 3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole has a molecular weight of 353.90 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 86914585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).