4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione

C10H14N4S2 — CID 115390973

IUPAC4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2n[nH]c(=S)n2CC(C)C)cs1
InChIInChI=1S/C10H14N4S2/c1-6(2)4-14-9(12-13-10(14)15)8-5-16-7(3)11-8/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeySPGMTBAIEKLFMH-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.03
Rot. Bonds3

About 4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione

4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390973) has the molecular formula C10H14N4S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115390973
Molecular FormulaC10H14N4S2
Molecular Weight254.38 g/mol
Exact Mass254.07
IUPAC Name4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2n[nH]c(=S)n2CC(C)C)cs1
InChIInChI=1S/C10H14N4S2/c1-6(2)4-14-9(12-13-10(14)15)8-5-16-7(3)11-8/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeySPGMTBAIEKLFMH-UHFFFAOYSA-N
XLogP3.03
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390154
3-(3-ethylthiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390842
3-(3-bromothiophen-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390797
4-(2-methylpropyl)-3-(thiadiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 136935144
3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114103145
4-(2-methylpropyl)-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazole-5-thione
CID 114909095
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
3-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390850
3-(4-tert-butylthiadiazol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 136935142
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812505

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 115390973) is 4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione is Cc1nc(-c2n[nH]c(=S)n2CC(C)C)cs1.
What is the InChIKey of 4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SPGMTBAIEKLFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S2/c1-6(2)4-14-9(12-13-10(14)15)8-5-16-7(3)11-8/h5-6H,4H2,1-3H3,(H,13,15).
What are the key properties of 4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 254.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).