4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione

C11H17N5OS — CID 7017054

IUPAC4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(Cn2ccc(C)n2)n[nH]c1=S
InChIInChI=1S/C11H17N5OS/c1-9-4-6-15(14-9)8-10-12-13-11(18)16(10)5-3-7-17-2/h4,6H,3,5,7-8H2,1-2H3,(H,13,18)
InChIKeyGTESSCIEUWEAJL-UHFFFAOYSA-N
MW267.36 g/mol
LogP1.53
Rot. Bonds6

About 4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione

4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 7017054) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID7017054
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(Cn2ccc(C)n2)n[nH]c1=S
InChIInChI=1S/C11H17N5OS/c1-9-4-6-15(14-9)8-10-12-13-11(18)16(10)5-3-7-17-2/h4,6H,3,5,7-8H2,1-2H3,(H,13,18)
InChIKeyGTESSCIEUWEAJL-UHFFFAOYSA-N
XLogP1.53
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 7017054) is 4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is COCCCn1c(Cn2ccc(C)n2)n[nH]c1=S.
What is the InChIKey of 4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GTESSCIEUWEAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-9-4-6-15(14-9)8-10-12-13-11(18)16(10)5-3-7-17-2/h4,6H,3,5,7-8H2,1-2H3,(H,13,18).
What are the key properties of 4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 267.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7017054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).