4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione

C19H21N7S — CID 51392425

IUPAC4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c([C@H](C)n4ccc(C)n4)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C19H21N7S/c1-13-4-6-16(7-5-13)11-24-12-17(10-20-24)26-18(21-22-19(26)27)15(3)25-9-8-14(2)23-25/h4-10,12,15H,11H2,1-3H3,(H,22,27)/t15-/m0/s1
InChIKeyBOHALHNJHPTTQQ-HNNXBMFYSA-N
MW379.49 g/mol
LogP3.60
Rot. Bonds5

About 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione

4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 51392425) has the molecular formula C19H21N7S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID51392425
Molecular FormulaC19H21N7S
Molecular Weight379.49 g/mol
Exact Mass379.16
IUPAC Name4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2cc(-n3c([C@H](C)n4ccc(C)n4)n[nH]c3=S)cn2)cc1
InChIInChI=1S/C19H21N7S/c1-13-4-6-16(7-5-13)11-24-12-17(10-20-24)26-18(21-22-19(26)27)15(3)25-9-8-14(2)23-25/h4-10,12,15H,11H2,1-3H3,(H,22,27)/t15-/m0/s1
InChIKeyBOHALHNJHPTTQQ-HNNXBMFYSA-N
XLogP3.60
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 51392425) is 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2cc(-n3c([C@H](C)n4ccc(C)n4)n[nH]c3=S)cn2)cc1.
What is the InChIKey of 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BOHALHNJHPTTQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N7S/c1-13-4-6-16(7-5-13)11-24-12-17(10-20-24)26-18(21-22-19(26)27)15(3)25-9-8-14(2)23-25/h4-10,12,15H,11H2,1-3H3,(H,22,27)/t15-/m0/s1.
What are the key properties of 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 379.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 51392425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).