3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole

C21H21N5S — CID 18140999

IUPAC3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2cn(-c3ccccc3)nc2-c2ccccc2)n[nH]1
InChIInChI=1S/C21H21N5S/c1-2-9-19-22-21(24-23-19)27-15-17-14-26(18-12-7-4-8-13-18)25-20(17)16-10-5-3-6-11-16/h3-8,10-14H,2,9,15H2,1H3,(H,22,23,24)
InChIKeyYZVMKZTYEPYAJV-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.90
Rot. Bonds7

About 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole

3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (PubChem CID 18140999) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
PubChem CID18140999
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2cn(-c3ccccc3)nc2-c2ccccc2)n[nH]1
InChIInChI=1S/C21H21N5S/c1-2-9-19-22-21(24-23-19)27-15-17-14-26(18-12-7-4-8-13-18)25-20(17)16-10-5-3-6-11-16/h3-8,10-14H,2,9,15H2,1H3,(H,22,23,24)
InChIKeyYZVMKZTYEPYAJV-UHFFFAOYSA-N
XLogP4.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-diphenylpyrazol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591647
5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-phenyltetrazole
CID 7695789
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18134296
4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 27268275
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 46531370
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 31536512
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 30685662
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 24657713
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole
CID 37285323
3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 18209033
4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 78818653

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (CID 18140999) is 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is CCCc1nc(SCc2cn(-c3ccccc3)nc2-c2ccccc2)n[nH]1.
What is the InChIKey of 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The InChIKey is YZVMKZTYEPYAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-2-9-19-22-21(24-23-19)27-15-17-14-26(18-12-7-4-8-13-18)25-20(17)16-10-5-3-6-11-16/h3-8,10-14H,2,9,15H2,1H3,(H,22,23,24).
What are the key properties of 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole has a molecular weight of 375.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 18140999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).