N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H17ClFN7OS — CID 41154488

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H17ClFN7OS/c22-13-5-8-18(29-12-24-11-25-29)17(9-13)26-19(31)10-32-21-28-27-20(30(21)14-6-7-14)15-3-1-2-4-16(15)23/h1-5,8-9,11-12,14H,6-7,10H2,(H,26,31)
InChIKeyJIKFFGHWIIMCOB-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.38
Rot. Bonds7

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41154488) has the molecular formula C21H17ClFN7OS and a molecular weight of 469.93 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41154488
Molecular FormulaC21H17ClFN7OS
Molecular Weight469.93 g/mol
Exact Mass469.09
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H17ClFN7OS/c22-13-5-8-18(29-12-24-11-25-29)17(9-13)26-19(31)10-32-21-28-27-20(30(21)14-6-7-14)15-3-1-2-4-16(15)23/h1-5,8-9,11-12,14H,6-7,10H2,(H,26,31)
InChIKeyJIKFFGHWIIMCOB-UHFFFAOYSA-N
XLogP4.38
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 4842061
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
CID 16506985
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7637122
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16507139
N-(2-chloro-3-pyridinyl)-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4240315
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2398884
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2387903
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
CID 24528462

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41154488) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JIKFFGHWIIMCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7OS/c22-13-5-8-18(29-12-24-11-25-29)17(9-13)26-19(31)10-32-21-28-27-20(30(21)14-6-7-14)15-3-1-2-4-16(15)23/h1-5,8-9,11-12,14H,6-7,10H2,(H,26,31).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.93 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41154488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).