4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole

C15H17N5OS — CID 96525687

IUPAC4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
SMILESCc1cc(C)n(-c2ccc(Cn3cnnc3[S@@](C)=O)cc2)n1
InChIInChI=1S/C15H17N5OS/c1-11-8-12(2)20(18-11)14-6-4-13(5-7-14)9-19-10-16-17-15(19)22(3)21/h4-8,10H,9H2,1-3H3/t22-/m1/s1
InChIKeyBKPWRHRVNZAPHV-JOCHJYFZSA-N
MW315.40 g/mol
LogP1.87
Rot. Bonds4

About 4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole

4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole (PubChem CID 96525687) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
PubChem CID96525687
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
SMILESCc1cc(C)n(-c2ccc(Cn3cnnc3[S@@](C)=O)cc2)n1
InChIInChI=1S/C15H17N5OS/c1-11-8-12(2)20(18-11)14-6-4-13(5-7-14)9-19-10-16-17-15(19)22(3)21/h4-8,10H,9H2,1-3H3/t22-/m1/s1
InChIKeyBKPWRHRVNZAPHV-JOCHJYFZSA-N
XLogP1.87
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
CID 96525701
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole
CID 126798682
2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile
CID 4962802
4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
CID 96531540
4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 9112873
1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione
CID 56790255
1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole
CID 22244617
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
(2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid
CID 136583649
2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 83823762
3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole
CID 75522188
3,5-dimethyl-1-(4-nitrosophenyl)pyrazole
CID 129109952

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole?
The IUPAC name of 4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole (CID 96525687) is 4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole.
What is the SMILES notation for 4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole?
The canonical SMILES for 4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole is Cc1cc(C)n(-c2ccc(Cn3cnnc3[S@@](C)=O)cc2)n1.
What is the InChIKey of 4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole?
The InChIKey is BKPWRHRVNZAPHV-JOCHJYFZSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-11-8-12(2)20(18-11)14-6-4-13(5-7-14)9-19-10-16-17-15(19)22(3)21/h4-8,10H,9H2,1-3H3/t22-/m1/s1.
What are the key properties of 4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole?
4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole has a molecular weight of 315.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole is sourced from PubChem (CID 96525687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).