N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25ClFN5O2S — CID 1141669

IUPACN-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1
InChIInChI=1S/C23H25ClFN5O2S/c1-15-4-5-16(24)11-20(15)27-22(31)14-33-23-29-28-21(30(23)13-19-3-2-10-32-19)12-26-18-8-6-17(25)7-9-18/h4-9,11,19,26H,2-3,10,12-14H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyDCDSKQNBADRZNT-LJQANCHMSA-N
MW490.00 g/mol
LogP4.90
Rot. Bonds9

About N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1141669) has the molecular formula C23H25ClFN5O2S and a molecular weight of 490.00 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1141669
Molecular FormulaC23H25ClFN5O2S
Molecular Weight490.00 g/mol
Exact Mass489.14
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1
InChIInChI=1S/C23H25ClFN5O2S/c1-15-4-5-16(24)11-20(15)27-22(31)14-33-23-29-28-21(30(23)13-19-3-2-10-32-19)12-26-18-8-6-17(25)7-9-18/h4-9,11,19,26H,2-3,10,12-14H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyDCDSKQNBADRZNT-LJQANCHMSA-N
XLogP4.90
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5144188
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996671
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996688
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 1451396
2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142740
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151607
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3168452
N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
N-(3-chloro-4-fluorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716289
N-(5-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724127
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164573

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1141669) is N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DCDSKQNBADRZNT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25ClFN5O2S/c1-15-4-5-16(24)11-20(15)27-22(31)14-33-23-29-28-21(30(23)13-19-3-2-10-32-19)12-26-18-8-6-17(25)7-9-18/h4-9,11,19,26H,2-3,10,12-14H2,1H3,(H,27,31)/t19-/m1/s1.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 490.00 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1141669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).