2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide

C25H28ClN5O2S — CID 1156117

IUPAC2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide
SMILESCn1c(SCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C25H28ClN5O2S/c1-30-24(18-8-4-2-5-9-18)28-29-25(30)34-17-23(33)31(21-14-12-19(26)13-15-21)16-22(32)27-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16-17H2,1H3,(H,27,32)
InChIKeyIYAUOJRXZXGSAM-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.71
Rot. Bonds8

About 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide

2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide (PubChem CID 1156117) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide
PubChem CID1156117
Molecular FormulaC25H28ClN5O2S
Molecular Weight498.05 g/mol
Exact Mass497.17
IUPAC Name2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide
SMILESCn1c(SCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C25H28ClN5O2S/c1-30-24(18-8-4-2-5-9-18)28-29-25(30)34-17-23(33)31(21-14-12-19(26)13-15-21)16-22(32)27-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16-17H2,1H3,(H,27,32)
InChIKeyIYAUOJRXZXGSAM-UHFFFAOYSA-N
XLogP4.71
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide with MolForge

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Related Compounds

N-cyclohexyl-2-(4-methoxy-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 1156119
3-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 51302944
N-cyclohexyl-2-(N-[2-[[4-(2-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylanilino)acetamide
CID 3185273
N-tert-butyl-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 3181946
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 7169581
N-cyclohexyl-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127960
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 98091759
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7169594
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 7688752
N-cyclopentyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 860242
N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 167761111
N-cyclohexyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 16518606

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide?
The IUPAC name of 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide (CID 1156117) is 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide.
What is the SMILES notation for 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide?
The canonical SMILES for 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide is Cn1c(SCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)cc2)nnc1-c1ccccc1.
What is the InChIKey of 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide?
The InChIKey is IYAUOJRXZXGSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-30-24(18-8-4-2-5-9-18)28-29-25(30)34-17-23(33)31(21-14-12-19(26)13-15-21)16-22(32)27-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16-17H2,1H3,(H,27,32).
What are the key properties of 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide?
2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide has a molecular weight of 498.05 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)-N-cyclohexylacetamide is sourced from PubChem (CID 1156117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).