4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide

C27H29N5O6S — CID 149448267

IUPAC4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide
SMILESCCOc1cccc(-c2nnc(C(=O)NS(=O)(=O)C(C)Cc3ccccc3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C27H29N5O6S/c1-5-38-23-16-9-13-20(28-23)25-29-30-26(32(25)24-21(36-3)14-10-15-22(24)37-4)27(33)31-39(34,35)18(2)17-19-11-7-6-8-12-19/h6-16,18H,5,17H2,1-4H3,(H,31,33)
InChIKeyYXCJWAHWHROVTD-UHFFFAOYSA-N
MW551.63 g/mol
LogP3.44
Rot. Bonds11

About 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide

4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide (PubChem CID 149448267) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide
PubChem CID149448267
Molecular FormulaC27H29N5O6S
Molecular Weight551.63 g/mol
Exact Mass551.18
IUPAC Name4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide
SMILESCCOc1cccc(-c2nnc(C(=O)NS(=O)(=O)C(C)Cc3ccccc3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C27H29N5O6S/c1-5-38-23-16-9-13-20(28-23)25-29-30-26(32(25)24-21(36-3)14-10-15-22(24)37-4)27(33)31-39(34,35)18(2)17-19-11-7-6-8-12-19/h6-16,18H,5,17H2,1-4H3,(H,31,33)
InChIKeyYXCJWAHWHROVTD-UHFFFAOYSA-N
XLogP3.44
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(2-phenylethylsulfanyl)-1,2,4-triazole-3-carboxamide
CID 153339201
4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
CID 153339204
N-[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771383
N-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methoxy]-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide
CID 140808102
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 149361448
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide
CID 122702205
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen
CID 145191152
4-(2,6-dimethoxyphenyl)-5-(5-methyl-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,2,4-triazole-3-carboxamide;molecular hydrogen
CID 153339227
6-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylamino]-1,2,4-triazol-3-yl]-N-ethylpyridine-2-carboxamide
CID 122701624
N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 138719394
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide;(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide
CID 146401633
(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylpentane-2-sulfonamide;molecular hydrogen
CID 145191613

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide (CID 149448267) is 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide is CCOc1cccc(-c2nnc(C(=O)NS(=O)(=O)C(C)Cc3ccccc3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is YXCJWAHWHROVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-5-38-23-16-9-13-20(28-23)25-29-30-26(32(25)24-21(36-3)14-10-15-22(24)37-4)27(33)31-39(34,35)18(2)17-19-11-7-6-8-12-19/h6-16,18H,5,17H2,1-4H3,(H,31,33).
What are the key properties of 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide?
4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 551.63 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 149448267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).