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

C13H16N4S — CID 114108684

IUPAC4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCC1(C)CC1Cn1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C13H16N4S/c1-13(2)6-10(13)8-17-11(15-16-12(17)18)9-4-3-5-14-7-9/h3-5,7,10H,6,8H2,1-2H3,(H,16,18)
InChIKeyKCCAGWUOPBCKQT-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.05
Rot. Bonds3

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

4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 114108684) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID114108684
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCC1(C)CC1Cn1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C13H16N4S/c1-13(2)6-10(13)8-17-11(15-16-12(17)18)9-4-3-5-14-7-9/h3-5,7,10H,6,8H2,1-2H3,(H,16,18)
InChIKeyKCCAGWUOPBCKQT-UHFFFAOYSA-N
XLogP3.05
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 55227206
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
4-(2-bicyclo[2.2.1]heptanylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 63683723
4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114400720
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970
4-(3-ethoxypropyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43154572
4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 106033855
4-(2-imidazol-1-ylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 61461204
4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359
4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 35399696
4-(4-methylpiperazin-1-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 83018417
4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 64916424

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 114108684) is 4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is CC1(C)CC1Cn1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KCCAGWUOPBCKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-13(2)6-10(13)8-17-11(15-16-12(17)18)9-4-3-5-14-7-9/h3-5,7,10H,6,8H2,1-2H3,(H,16,18).
What are the key properties of 4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 260.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylcyclopropyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114108684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).