2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide

C25H23ClFN5OS — CID 41299645

IUPAC2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C25H23ClFN5OS/c1-16-21(26)5-4-6-22(16)32-24(19-11-13-28-14-12-19)29-30-25(32)34-15-23(33)31(3)17(2)18-7-9-20(27)10-8-18/h4-14,17H,15H2,1-3H3/t17-/m0/s1
InChIKeyKZOPJLKUOZBQNB-KRWDZBQOSA-N
MW496.01 g/mol
LogP5.74
Rot. Bonds7

About 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide

2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide (PubChem CID 41299645) has the molecular formula C25H23ClFN5OS and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
PubChem CID41299645
Molecular FormulaC25H23ClFN5OS
Molecular Weight496.01 g/mol
Exact Mass495.13
IUPAC Name2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)nnc1-c1ccncc1
InChIInChI=1S/C25H23ClFN5OS/c1-16-21(26)5-4-6-22(16)32-24(19-11-13-28-14-12-19)29-30-25(32)34-15-23(33)31(3)17(2)18-7-9-20(27)10-8-18/h4-14,17H,15H2,1-3H3/t17-/m0/s1
InChIKeyKZOPJLKUOZBQNB-KRWDZBQOSA-N
XLogP5.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2594837
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 16532754
N-(2-chloro-4-fluorophenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532790
N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41298299
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16532822
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31096368
(2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41142132
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536338
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46669878
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 2416977
N-(2-butan-2-ylphenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23877472
N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 46513010

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide (CID 41299645) is 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)N(C)[C@@H](C)c2ccc(F)cc2)nnc1-c1ccncc1.
What is the InChIKey of 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is KZOPJLKUOZBQNB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23ClFN5OS/c1-16-21(26)5-4-6-22(16)32-24(19-11-13-28-14-12-19)29-30-25(32)34-15-23(33)31(3)17(2)18-7-9-20(27)10-8-18/h4-14,17H,15H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide?
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 496.01 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 41299645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).