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

C10H15N5S — CID 4776178

IUPAC3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(Cn2ccc(C)n2)n[nH]c1=S
InChIInChI=1S/C10H15N5S/c1-3-5-15-9(11-12-10(15)16)7-14-6-4-8(2)13-14/h4,6H,3,5,7H2,1-2H3,(H,12,16)
InChIKeyKLOVDHGOKAFWLN-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.90
Rot. Bonds4

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

3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4776178) has the molecular formula C10H15N5S and a molecular weight of 237.33 g/mol. Its IUPAC name is 3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4776178
Molecular FormulaC10H15N5S
Molecular Weight237.33 g/mol
Exact Mass237.10
IUPAC Name3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(Cn2ccc(C)n2)n[nH]c1=S
InChIInChI=1S/C10H15N5S/c1-3-5-15-9(11-12-10(15)16)7-14-6-4-8(2)13-14/h4,6H,3,5,7H2,1-2H3,(H,12,16)
InChIKeyKLOVDHGOKAFWLN-UHFFFAOYSA-N
XLogP1.90
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.90
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

5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842831
3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4249375
4-butyl-5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 5050469
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
4-ethyl-5-(1-ethyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966981
4H-[1,2,4]Triazole-3-thiol, 5-(3-difluoromethyl-5-methylpyrazol-1-ylmethyl)-4-ethyl-
CID 6426053
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842819
3-(1,3-Dimethyl-1H-pyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione
CID 842864
4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4318668
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
4-(1,3-dimethyl-1H-pyrazol-4-yl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol
CID 4775569
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-isobutyl-4H-1,2,4-triazole-3-thiol
CID 3334765

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione (CID 4776178) is 3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(Cn2ccc(C)n2)n[nH]c1=S.
What is the InChIKey of 3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KLOVDHGOKAFWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S/c1-3-5-15-9(11-12-10(15)16)7-14-6-4-8(2)13-14/h4,6H,3,5,7H2,1-2H3,(H,12,16).
What are the key properties of 3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 237.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylpyrazol-1-yl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4776178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).