3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione

C9H11ClN4S2 — CID 61442211

IUPAC3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCN(Cc1ccc(Cl)s1)c1n[nH]c(=S)n1C
InChIInChI=1S/C9H11ClN4S2/c1-13(5-6-3-4-7(10)16-6)8-11-12-9(15)14(8)2/h3-4H,5H2,1-2H3,(H,12,15)
InChIKeyWIPGNZGWOZHDOG-UHFFFAOYSA-N
MW274.80 g/mol
LogP2.83
Rot. Bonds3

About 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione

3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 61442211) has the molecular formula C9H11ClN4S2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID61442211
Molecular FormulaC9H11ClN4S2
Molecular Weight274.80 g/mol
Exact Mass274.01
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCN(Cc1ccc(Cl)s1)c1n[nH]c(=S)n1C
InChIInChI=1S/C9H11ClN4S2/c1-13(5-6-3-4-7(10)16-6)8-11-12-9(15)14(8)2/h3-4H,5H2,1-2H3,(H,12,15)
InChIKeyWIPGNZGWOZHDOG-UHFFFAOYSA-N
XLogP2.83
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 52.83
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-[[(5-Chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione
CID 17453449
2-[[(5-Chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 25995251
3-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1,2-dihydro-1,3,5-triazin-6-imine
CID 136087733
1-[(5-Chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine
CID 163516285
1-[(5-Chlorothiophen-2-yl)methyl]-1,3-dimethylthiourea
CID 8487179
(5-Chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]azanium
CID 9171771
2-[[(5-Chlorothiophen-2-yl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 9171772
(5-Chlorothiophen-2-yl)methyl-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]-methylazanium
CID 9171779
2-[[(5-Chlorothiophen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9171780
(5-chlorothiophen-2-yl)methyl-methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
CID 9171782
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 9171783
(5-Chlorothiophen-2-yl)methyl-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
CID 9171917

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione (CID 61442211) is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione is CN(Cc1ccc(Cl)s1)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WIPGNZGWOZHDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S2/c1-13(5-6-3-4-7(10)16-6)8-11-12-9(15)14(8)2/h3-4H,5H2,1-2H3,(H,12,15).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 274.80 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61442211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).