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

C11H17N5S — CID 112670990

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1Cc1cn(C)nc1C
InChIInChI=1S/C11H17N5S/c1-4-5-10-12-13-11(17)16(10)7-9-6-15(3)14-8(9)2/h6H,4-5,7H2,1-3H3,(H,13,17)
InChIKeyCFWHRSHZJZKVBZ-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.98
Rot. Bonds4

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

4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 112670990) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID112670990
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1Cc1cn(C)nc1C
InChIInChI=1S/C11H17N5S/c1-4-5-10-12-13-11(17)16(10)7-9-6-15(3)14-8(9)2/h6H,4-5,7H2,1-3H3,(H,13,17)
InChIKeyCFWHRSHZJZKVBZ-UHFFFAOYSA-N
XLogP1.98
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.98
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-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 112670982
4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 112670972
4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 29073215
3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63245578
3-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-imidazole-2-thione
CID 112670947
4-(2-methylsulfonylethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 60918125
N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 113411569
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 29071567
3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 115990809

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione (CID 112670990) is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1Cc1cn(C)nc1C.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CFWHRSHZJZKVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-4-5-10-12-13-11(17)16(10)7-9-6-15(3)14-8(9)2/h6H,4-5,7H2,1-3H3,(H,13,17).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 251.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 112670990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).