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

C10H15N5S — CID 63295977

IUPAC4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1Cc1nccn1C
InChIInChI=1S/C10H15N5S/c1-7(2)9-12-13-10(16)15(9)6-8-11-4-5-14(8)3/h4-5,7H,6H2,1-3H3,(H,13,16)
InChIKeyZLJLYEOPRHVPMQ-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.85
Rot. Bonds3

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

4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 63295977) has the molecular formula C10H15N5S and a molecular weight of 237.33 g/mol. Its IUPAC name is 4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID63295977
Molecular FormulaC10H15N5S
Molecular Weight237.33 g/mol
Exact Mass237.10
IUPAC Name4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1Cc1nccn1C
InChIInChI=1S/C10H15N5S/c1-7(2)9-12-13-10(16)15(9)6-8-11-4-5-14(8)3/h4-5,7H,6H2,1-3H3,(H,13,16)
InChIKeyZLJLYEOPRHVPMQ-UHFFFAOYSA-N
XLogP1.85
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
4-(2-aminoethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594525
4-[(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 62268595
4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55017667
2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296107
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 63296109
3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300041
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714478
4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 106419304
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294750
4-chloro-2-(1-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838124

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 63295977) is 4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1Cc1nccn1C.
What is the InChIKey of 4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZLJLYEOPRHVPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S/c1-7(2)9-12-13-10(16)15(9)6-8-11-4-5-14(8)3/h4-5,7H,6H2,1-3H3,(H,13,16).
What are the key properties of 4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 237.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63295977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).