3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C9H17N3OS — CID 115390194

IUPAC3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C9H17N3OS/c1-7(2)12-8(5-4-6-13-3)10-11-9(12)14/h7H,4-6H2,1-3H3,(H,11,14)
InChIKeyAEWPQZJUVWGMMH-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.10
Rot. Bonds5

About 3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390194) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390194
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C9H17N3OS/c1-7(2)12-8(5-4-6-13-3)10-11-9(12)14/h7H,4-6H2,1-3H3,(H,11,14)
InChIKeyAEWPQZJUVWGMMH-UHFFFAOYSA-N
XLogP2.10
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083
3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390802
2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442504
3-[cyclopropyl(2-methoxyethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 54946329
2-methoxy-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 102556713
3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 64573015
3-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82427344
3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 3818500
3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1H-1,2,4-triazole-5-thione
CID 2363790
3-(phenylsulfanylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390215
3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390124
4-bromo-2,5-dimethyl-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]furan-3-carboxamide
CID 95179086

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390194) is 3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is COCCCc1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AEWPQZJUVWGMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-7(2)12-8(5-4-6-13-3)10-11-9(12)14/h7H,4-6H2,1-3H3,(H,11,14).
What are the key properties of 3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 215.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).