N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C21H22FN5O2S — CID 154805770

IUPACN-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(=O)NC1CCC(NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H22FN5O2S/c1-13(28)23-15-6-8-16(9-7-15)24-21(29)19-25-20(18-3-2-12-30-18)27(26-19)17-10-4-14(22)5-11-17/h2-5,10-12,15-16H,6-9H2,1H3,(H,23,28)(H,24,29)
InChIKeyZQVOBTMFUQZOBV-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.31
Rot. Bonds5

About N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 154805770) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID154805770
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC NameN-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(=O)NC1CCC(NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H22FN5O2S/c1-13(28)23-15-6-8-16(9-7-15)24-21(29)19-25-20(18-3-2-12-30-18)27(26-19)17-10-4-14(22)5-11-17/h2-5,10-12,15-16H,6-9H2,1H3,(H,23,28)(H,24,29)
InChIKeyZQVOBTMFUQZOBV-UHFFFAOYSA-N
XLogP3.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2586514
2-Thiophen-2-yl-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one
CID 10468228
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(2-F-PH)acetamide
CID 535375
N-(2-fluorophenyl)-2-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938229
N-cyclohexyl-2-{[4-phenyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1007761
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 1262866
N-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357568
2-[ethyl-(1-phenyltetrazol-5-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 2566963
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 45353414
2-(4-Ethyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
CID 936308
2-{[4-(4-fluorophenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 1263820

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 154805770) is N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CC(=O)NC1CCC(NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is ZQVOBTMFUQZOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-13(28)23-15-6-8-16(9-7-15)24-21(29)19-25-20(18-3-2-12-30-18)27(26-19)17-10-4-14(22)5-11-17/h2-5,10-12,15-16H,6-9H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154805770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).