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

C12H17N5S — CID 43645612

IUPAC4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)CCc2ccccn2)n[nH]c1=S
InChIInChI=1S/C12H17N5S/c1-3-17-11(14-15-12(17)18)16(2)9-7-10-6-4-5-8-13-10/h4-6,8H,3,7,9H2,1-2H3,(H,15,18)
InChIKeyRDLHXVCDFNISBV-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.03
Rot. Bonds5

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

4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 43645612) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID43645612
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(C)CCc2ccccn2)n[nH]c1=S
InChIInChI=1S/C12H17N5S/c1-3-17-11(14-15-12(17)18)16(2)9-7-10-6-4-5-8-13-10/h4-6,8H,3,7,9H2,1-2H3,(H,15,18)
InChIKeyRDLHXVCDFNISBV-UHFFFAOYSA-N
XLogP2.03
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.03
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-[butyl(methyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 16767876
3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645285
4-ethyl-3-[methyl(2-propan-2-yloxyethyl)amino]-1H-1,2,4-triazole-5-thione
CID 81061862
4-ethyl-3-[methyl-[(3-methylphenyl)methyl]amino]-1H-1,2,4-triazole-5-thione
CID 61411389
3-amino-4-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 64573873
N-methyl-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 21307320
4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55097339
4-[methyl(2-pyridin-2-ylethyl)amino]-1H-pyrimidin-6-one
CID 137015587
N-methyl-2-pyridin-2-yl-N-trimethylsilylethanamine
CID 91709658
4-ethyl-3-[ethyl(propyl)amino]-1H-1,2,4-triazole-5-thione
CID 43645620
methyl(2-pyridin-2-ylethyl)carbamodithioic acid
CID 88510653
N-methyl-5-pyridin-2-yl-N-(2-pyridin-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 133466920

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione (CID 43645612) is 4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione is CCn1c(N(C)CCc2ccccn2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RDLHXVCDFNISBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-3-17-11(14-15-12(17)18)16(2)9-7-10-6-4-5-8-13-10/h4-6,8H,3,7,9H2,1-2H3,(H,15,18).
What are the key properties of 4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).