1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine

C26H30N6OS — CID 25293661

IUPAC1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCSc1nnc(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H30N6OS/c1-30(19-24-27-28-26(34-2)31(24)18-23-14-9-15-33-23)16-21-17-32(22-12-7-4-8-13-22)29-25(21)20-10-5-3-6-11-20/h3-8,10-13,17,23H,9,14-16,18-19H2,1-2H3/t23-/m0/s1
InChIKeyROYCZQGVKPVNIO-QHCPKHFHSA-N
MW474.63 g/mol
LogP4.66
Rot. Bonds9

About 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine

1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 25293661) has the molecular formula C26H30N6OS and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID25293661
Molecular FormulaC26H30N6OS
Molecular Weight474.63 g/mol
Exact Mass474.22
IUPAC Name1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCSc1nnc(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C26H30N6OS/c1-30(19-24-27-28-26(34-2)31(24)18-23-14-9-15-33-23)16-21-17-32(22-12-7-4-8-13-22)29-25(21)20-10-5-3-6-11-20/h3-8,10-13,17,23H,9,14-16,18-19H2,1-2H3/t23-/m0/s1
InChIKeyROYCZQGVKPVNIO-QHCPKHFHSA-N
XLogP4.66
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine with MolForge

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Related Compounds

N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 54579774
1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42248021
N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine
CID 45213346
N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42499853
N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 45197867
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26404397
1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26329198
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 45202728
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42345654
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45244758
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26350144
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 42482905

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine (CID 25293661) is 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine is CSc1nnc(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)n1C[C@@H]1CCCO1.
What is the InChIKey of 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is ROYCZQGVKPVNIO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N6OS/c1-30(19-24-27-28-26(34-2)31(24)18-23-14-9-15-33-23)16-21-17-32(22-12-7-4-8-13-22)29-25(21)20-10-5-3-6-11-20/h3-8,10-13,17,23H,9,14-16,18-19H2,1-2H3/t23-/m0/s1.
What are the key properties of 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 474.63 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 25293661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).