3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione

C15H16N4S2 — CID 79489153

IUPAC3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(CCc1cccs1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H16N4S2/c1-18(10-9-13-8-5-11-21-13)14-16-17-15(20)19(14)12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3,(H,17,20)
InChIKeyZGUXXUXDLNNQBU-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.67
Rot. Bonds5

About 3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 79489153) has the molecular formula C15H16N4S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID79489153
Molecular FormulaC15H16N4S2
Molecular Weight316.45 g/mol
Exact Mass316.08
IUPAC Name3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(CCc1cccs1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H16N4S2/c1-18(10-9-13-8-5-11-21-13)14-16-17-15(20)19(14)12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3,(H,17,20)
InChIKeyZGUXXUXDLNNQBU-UHFFFAOYSA-N
XLogP3.67
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.67
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-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 61427448
3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 63712284
3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645621
3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645277
4-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 11460397
N,N-dimethyl-2-thiophen-2-ylethanamine;hydrochloride
CID 19760547
4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
CID 54946331
3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43424301
4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
CID 61449428
3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 54948060
4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
CID 43645612
6-ethoxy-N-methyl-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 133484675

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 79489153) is 3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is CN(CCc1cccs1)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZGUXXUXDLNNQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S2/c1-18(10-9-13-8-5-11-21-13)14-16-17-15(20)19(14)12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3,(H,17,20).
What are the key properties of 3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 316.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79489153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).