4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione

C11H16N4S2 — CID 54946331

IUPAC4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)N(Cc1cccs1)c1n[nH]c(=S)n1C
InChIInChI=1S/C11H16N4S2/c1-8(2)15(7-9-5-4-6-17-9)10-12-13-11(16)14(10)3/h4-6,8H,7H2,1-3H3,(H,13,16)
InChIKeyONDZELRHQLBSGX-UHFFFAOYSA-N
MW268.41 g/mol
LogP2.95
Rot. Bonds4

About 4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione

4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 54946331) has the molecular formula C11H16N4S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID54946331
Molecular FormulaC11H16N4S2
Molecular Weight268.41 g/mol
Exact Mass268.08
IUPAC Name4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)N(Cc1cccs1)c1n[nH]c(=S)n1C
InChIInChI=1S/C11H16N4S2/c1-8(2)15(7-9-5-4-6-17-9)10-12-13-11(16)14(10)3/h4-6,8H,7H2,1-3H3,(H,13,16)
InChIKeyONDZELRHQLBSGX-UHFFFAOYSA-N
XLogP2.95
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.95
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-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 54948060
3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 79489153
6-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-2-carbothioamide
CID 64589255
2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,5-diamine
CID 54946553
4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
CID 61449428
4-(bromomethyl)-1,3-dimethyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyrazol-5-amine
CID 107081607
3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43424301
4-methyl-3-[2-methylpropyl(pentan-3-yl)amino]-1H-1,2,4-triazole-5-thione
CID 79483237
4-ethyl-3-[methyl(1-thiophen-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
CID 54980903
3-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrazine-2-carbothioamide
CID 62684451
5-N-propan-2-yl-5-N-(thiophen-2-ylmethyl)pyridine-3,5-diamine
CID 104533407
6-(aminomethyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyridazin-3-amine
CID 62284331

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione (CID 54946331) is 4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione is CC(C)N(Cc1cccs1)c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ONDZELRHQLBSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2/c1-8(2)15(7-9-5-4-6-17-9)10-12-13-11(16)14(10)3/h4-6,8H,7H2,1-3H3,(H,13,16).
What are the key properties of 4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 268.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54946331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).