N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

C20H26FN5O2S — CID 6495649

IUPACN-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCC1CCCCC1NC(=O)CSc1nnc(CC(=O)Nc2ccc(F)cc2)n1C
InChIInChI=1S/C20H26FN5O2S/c1-13-5-3-4-6-16(13)23-19(28)12-29-20-25-24-17(26(20)2)11-18(27)22-15-9-7-14(21)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyUFJWWQREHMFCDV-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.92
Rot. Bonds7

About N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 6495649) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID6495649
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC NameN-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCC1CCCCC1NC(=O)CSc1nnc(CC(=O)Nc2ccc(F)cc2)n1C
InChIInChI=1S/C20H26FN5O2S/c1-13-5-3-4-6-16(13)23-19(28)12-29-20-25-24-17(26(20)2)11-18(27)22-15-9-7-14(21)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyUFJWWQREHMFCDV-UHFFFAOYSA-N
XLogP2.92
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 6495649) is N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is CC1CCCCC1NC(=O)CSc1nnc(CC(=O)Nc2ccc(F)cc2)n1C.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is UFJWWQREHMFCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2S/c1-13-5-3-4-6-16(13)23-19(28)12-29-20-25-24-17(26(20)2)11-18(27)22-15-9-7-14(21)8-10-15/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 6495649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).