4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine

C26H24N6S — CID 27268275

IUPAC4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
SMILESCCCn1c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C26H24N6S/c1-2-17-31-25(21-13-15-27-16-14-21)28-29-26(31)33-19-22-18-32(23-11-7-4-8-12-23)30-24(22)20-9-5-3-6-10-20/h3-16,18H,2,17,19H2,1H3
InChIKeyMTSKBXRVNYRVQR-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.90
Rot. Bonds8

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

4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 27268275) has the molecular formula C26H24N6S and a molecular weight of 452.59 g/mol. Its IUPAC name is 4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
PubChem CID27268275
Molecular FormulaC26H24N6S
Molecular Weight452.59 g/mol
Exact Mass452.18
IUPAC Name4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
SMILESCCCn1c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C26H24N6S/c1-2-17-31-25(21-13-15-27-16-14-21)28-29-26(31)33-19-22-18-32(23-11-7-4-8-12-23)30-24(22)20-9-5-3-6-10-20/h3-16,18H,2,17,19H2,1H3
InChIKeyMTSKBXRVNYRVQR-UHFFFAOYSA-N
XLogP5.90
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-[3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 24630926
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-phenyltetrazole
CID 7695789
4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790554
4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 39062398
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
4-[5-[(2-ethoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 55317600
4-[5-(2-ethoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790685
2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 46593562

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine (CID 27268275) is 4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine is CCCn1c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is MTSKBXRVNYRVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6S/c1-2-17-31-25(21-13-15-27-16-14-21)28-29-26(31)33-19-22-18-32(23-11-7-4-8-12-23)30-24(22)20-9-5-3-6-10-20/h3-16,18H,2,17,19H2,1H3.
What are the key properties of 4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 452.59 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 27268275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).