3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole

C25H21N5OS — CID 18209033

IUPAC3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccccc1-n1cnnc1SCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C25H21N5OS/c1-31-23-15-9-8-14-22(23)29-18-26-27-25(29)32-17-20-16-30(21-12-6-3-7-13-21)28-24(20)19-10-4-2-5-11-19/h2-16,18H,17H2,1H3
InChIKeyCSKRSJOAZNPVLL-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.42
Rot. Bonds7

About 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole

3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole (PubChem CID 18209033) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
PubChem CID18209033
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccccc1-n1cnnc1SCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C25H21N5OS/c1-31-23-15-9-8-14-22(23)29-18-26-27-25(29)32-17-20-16-30(21-12-6-3-7-13-21)28-24(20)19-10-4-2-5-11-19/h2-16,18H,17H2,1H3
InChIKeyCSKRSJOAZNPVLL-UHFFFAOYSA-N
XLogP5.42
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 40623222
5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-phenyltetrazole
CID 7695789
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 40623216
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 4814586
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazole
CID 9321160
4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815503
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 35056778
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole
CID 37285323
1-(4-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 166203906
4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 27268275
2-(2-chlorophenyl)-4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 4823510
[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanol
CID 883556

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole (CID 18209033) is 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole is COc1ccccc1-n1cnnc1SCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
The InChIKey is CSKRSJOAZNPVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-31-23-15-9-8-14-22(23)29-18-26-27-25(29)32-17-20-16-30(21-12-6-3-7-13-21)28-24(20)19-10-4-2-5-11-19/h2-16,18H,17H2,1H3.
What are the key properties of 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole?
3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole has a molecular weight of 439.54 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 18209033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).