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

C11H14N4S2 — CID 61434903

IUPAC3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N(Cc2ccsc2)C2CC2)n[nH]c1=S
InChIInChI=1S/C11H14N4S2/c1-14-10(12-13-11(14)16)15(9-2-3-9)6-8-4-5-17-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,13,16)
InChIKeyLKTOURFADPCSJM-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.71
Rot. Bonds4

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

3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 61434903) has the molecular formula C11H14N4S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID61434903
Molecular FormulaC11H14N4S2
Molecular Weight266.39 g/mol
Exact Mass266.07
IUPAC Name3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N(Cc2ccsc2)C2CC2)n[nH]c1=S
InChIInChI=1S/C11H14N4S2/c1-14-10(12-13-11(14)16)15(9-2-3-9)6-8-4-5-17-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,13,16)
InChIKeyLKTOURFADPCSJM-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

3-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 54948060
3-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 78974340
5-N-cyclopropyl-3-ethyl-1-methyl-5-N-(thiophen-3-ylmethyl)pyrazole-4,5-diamine
CID 66015805
(1R)-1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-6-fluorophenyl]ethanol
CID 63371267
6-chloro-N-cyclopropyl-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrimidin-4-amine
CID 63729453
3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63245580
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorophenyl]ethanol
CID 61434629
5-(bromomethyl)-N-cyclopropyl-3-methyl-N-(thiophen-3-ylmethyl)pyridin-2-amine
CID 107081264
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 61434320
1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
CID 69104364
N-cyclopropyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)pyrazin-2-amine
CID 107379600
2-N-cyclopropyl-4-methyl-2-N-(thiophen-3-ylmethyl)pyridine-2,5-diamine
CID 79173041

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (CID 61434903) is 3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(N(Cc2ccsc2)C2CC2)n[nH]c1=S.
What is the InChIKey of 3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LKTOURFADPCSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c1-14-10(12-13-11(14)16)15(9-2-3-9)6-8-4-5-17-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,13,16).
What are the key properties of 3-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[cyclopropyl(thiophen-3-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-3-ylmethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61434903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).