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

C22H24N6S — CID 39062398

IUPAC4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
SMILESCCCn1c(SCc2ccc(-n3nc(C)cc3C)cc2)nnc1-c1ccncc1
InChIInChI=1S/C22H24N6S/c1-4-13-27-21(19-9-11-23-12-10-19)24-25-22(27)29-15-18-5-7-20(8-6-18)28-17(3)14-16(2)26-28/h5-12,14H,4,13,15H2,1-3H3
InChIKeyLDCUDVXXIOOVHS-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.84
Rot. Bonds7

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

4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 39062398) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
PubChem CID39062398
Molecular FormulaC22H24N6S
Molecular Weight404.54 g/mol
Exact Mass404.18
IUPAC Name4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
SMILESCCCn1c(SCc2ccc(-n3nc(C)cc3C)cc2)nnc1-c1ccncc1
InChIInChI=1S/C22H24N6S/c1-4-13-27-21(19-9-11-23-12-10-19)24-25-22(27)29-15-18-5-7-20(8-6-18)28-17(3)14-16(2)26-28/h5-12,14H,4,13,15H2,1-3H3
InChIKeyLDCUDVXXIOOVHS-UHFFFAOYSA-N
XLogP4.84
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 55356566
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine
CID 39076369
2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 46516089
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
4-[5-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 936676
4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790554
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19717972
4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 3757954
4-[5-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 27268275

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine (CID 39062398) is 4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine is CCCn1c(SCc2ccc(-n3nc(C)cc3C)cc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is LDCUDVXXIOOVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c1-4-13-27-21(19-9-11-23-12-10-19)24-25-22(27)29-15-18-5-7-20(8-6-18)28-17(3)14-16(2)26-28/h5-12,14H,4,13,15H2,1-3H3.
What are the key properties of 4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 404.54 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 39062398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).