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

C11H14N4S2 — CID 54948060

IUPAC3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N(Cc2cccs2)C2CC2)n[nH]c1=S
InChIInChI=1S/C11H14N4S2/c1-14-10(12-13-11(14)16)15(8-4-5-8)7-9-3-2-6-17-9/h2-3,6,8H,4-5,7H2,1H3,(H,13,16)
InChIKeyNBZWLWZALRAJAJ-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.71
Rot. Bonds4

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

3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 54948060) has the molecular formula C11H14N4S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID54948060
Molecular FormulaC11H14N4S2
Molecular Weight266.39 g/mol
Exact Mass266.07
IUPAC Name3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N(Cc2cccs2)C2CC2)n[nH]c1=S
InChIInChI=1S/C11H14N4S2/c1-14-10(12-13-11(14)16)15(8-4-5-8)7-9-3-2-6-17-9/h2-3,6,8H,4-5,7H2,1H3,(H,13,16)
InChIKeyNBZWLWZALRAJAJ-UHFFFAOYSA-N
XLogP2.71
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.71
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

4-cyclopentyl-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
CID 61449428
3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 61434903
4-methyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
CID 54946331
3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 78974340
N-cyclopropyl-5,5-dimethyl-N-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrimidin-2-amine
CID 114277193
4-(aminomethyl)-N-cyclopropyl-1,3-dimethyl-N-(thiophen-2-ylmethyl)pyrazol-5-amine
CID 61449188
4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80808750
N-cyclopropyl-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 133350927
N-cyclopropyl-N-(thiophen-2-ylmethyl)azetidin-3-amine
CID 62784619
N-cyclopropyl-1,3-dimethyl-4-(methylaminomethyl)-N-(thiophen-2-ylmethyl)pyrazol-5-amine
CID 61448745
3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 79489153
[2-[cyclopropyl(thiophen-2-ylmethyl)amino]-4,6-dimethyl-3-pyridinyl]methanol
CID 61449696

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (CID 54948060) is 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(N(Cc2cccs2)C2CC2)n[nH]c1=S.
What is the InChIKey of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NBZWLWZALRAJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c1-14-10(12-13-11(14)16)15(8-4-5-8)7-9-3-2-6-17-9/h2-3,6,8H,4-5,7H2,1H3,(H,13,16).
What are the key properties of 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 266.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54948060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).