(1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide

C23H25N7O3S — CID 155481636

IUPAC(1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)[C@@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C23H25N7O3S/c1-14-9-17(13-24-10-14)22-27-28-23(29-34(31)16(3)21-25-11-15(2)12-26-21)30(22)20-18(32-4)7-6-8-19(20)33-5/h6-13,16H,1-5H3,(H,28,29)/t16-,34?/m0/s1
InChIKeyZKHJTLHYDBIZMQ-WPFSUCAJSA-N
MW479.57 g/mol
LogP3.59
Rot. Bonds8

About (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide

(1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide (PubChem CID 155481636) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide.

Molecular Properties

Compound Name(1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide
PubChem CID155481636
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC Name(1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)[C@@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C23H25N7O3S/c1-14-9-17(13-24-10-14)22-27-28-23(29-34(31)16(3)21-25-11-15(2)12-26-21)30(22)20-18(32-4)7-6-8-19(20)33-5/h6-13,16H,1-5H3,(H,28,29)/t16-,34?/m0/s1
InChIKeyZKHJTLHYDBIZMQ-WPFSUCAJSA-N
XLogP3.59
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide with MolForge

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Related Compounds

N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methanesulfinamide
CID 163572151
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(2-hydroxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
CID 153100102
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
CID 145191512
4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine
CID 126603107
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122701936
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 126560522
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 138719382
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122701949
4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
CID 155481724
4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
CID 122701204
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(2-hydroxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122701315
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701400

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide?
The IUPAC name of (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide (CID 155481636) is (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide.
What is the SMILES notation for (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide?
The canonical SMILES for (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide is COc1cccc(OC)c1-n1c(NS(=O)[C@@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide?
The InChIKey is ZKHJTLHYDBIZMQ-WPFSUCAJSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-14-9-17(13-24-10-14)22-27-28-23(29-34(31)16(3)21-25-11-15(2)12-26-21)30(22)20-18(32-4)7-6-8-19(20)33-5/h6-13,16H,1-5H3,(H,28,29)/t16-,34?/m0/s1.
What are the key properties of (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide?
(1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide has a molecular weight of 479.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide is sourced from PubChem (CID 155481636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).