2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide

C19H27FN4O4S — CID 163653772

IUPAC2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCOc1ccc(-c2nc(NC(=O)C(C)(C)S(O)(CC3CCC3)OC)n[nH]2)c(F)c1
InChIInChI=1S/C19H27FN4O4S/c1-19(2,29(26,28-4)11-12-6-5-7-12)17(25)22-18-21-16(23-24-18)14-9-8-13(27-3)10-15(14)20/h8-10,12,26H,5-7,11H2,1-4H3,(H2,21,22,23,24,25)
InChIKeyIOLJLVCAGVHGCF-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.98
Rot. Bonds8

About 2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide

2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide (PubChem CID 163653772) has the molecular formula C19H27FN4O4S and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
PubChem CID163653772
Molecular FormulaC19H27FN4O4S
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC Name2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCOc1ccc(-c2nc(NC(=O)C(C)(C)S(O)(CC3CCC3)OC)n[nH]2)c(F)c1
InChIInChI=1S/C19H27FN4O4S/c1-19(2,29(26,28-4)11-12-6-5-7-12)17(25)22-18-21-16(23-24-18)14-9-8-13(27-3)10-15(14)20/h8-10,12,26H,5-7,11H2,1-4H3,(H2,21,22,23,24,25)
InChIKeyIOLJLVCAGVHGCF-UHFFFAOYSA-N
XLogP3.98
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide
CID 45256135
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfonyl)propanamide;molecular hydrogen
CID 143965057
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide
CID 90689836
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 60613509
(E)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 60613312
5-cyclopentyl-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole
CID 102883587
(3R)-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52501324
2-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)propanamide
CID 59634204
4-bromo-N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565120
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]isoquinoline-1-carboxamide
CID 60611003
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide
CID 122146782
2-(2-fluorophenoxy)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 9246413

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
The IUPAC name of 2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide (CID 163653772) is 2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide is COc1ccc(-c2nc(NC(=O)C(C)(C)S(O)(CC3CCC3)OC)n[nH]2)c(F)c1.
What is the InChIKey of 2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
The InChIKey is IOLJLVCAGVHGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O4S/c1-19(2,29(26,28-4)11-12-6-5-7-12)17(25)22-18-21-16(23-24-18)14-9-8-13(27-3)10-15(14)20/h8-10,12,26H,5-7,11H2,1-4H3,(H2,21,22,23,24,25).
What are the key properties of 2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide has a molecular weight of 426.51 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl-hydroxy-methoxy-λ4-sulfanyl)-N-[5-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 163653772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).