3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

C13H16ClN3O2S — CID 11358916

IUPAC3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(C(O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C13H16ClN3O2S/c1-19-8-4-7-17-12(15-16-13(17)20)11(18)9-5-2-3-6-10(9)14/h2-3,5-6,11,18H,4,7-8H2,1H3,(H,16,20)
InChIKeyOKOLJPYTLVYODL-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.71
Rot. Bonds6

About 3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 11358916) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID11358916
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(C(O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C13H16ClN3O2S/c1-19-8-4-7-17-12(15-16-13(17)20)11(18)9-5-2-3-6-10(9)14/h2-3,5-6,11,18H,4,7-8H2,1H3,(H,16,20)
InChIKeyOKOLJPYTLVYODL-UHFFFAOYSA-N
XLogP2.71
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (CID 11358916) is 3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is COCCCn1c(C(O)c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OKOLJPYTLVYODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-19-8-4-7-17-12(15-16-13(17)20)11(18)9-5-2-3-6-10(9)14/h2-3,5-6,11,18H,4,7-8H2,1H3,(H,16,20).
What are the key properties of 3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 313.81 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)-hydroxymethyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11358916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).