2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide

C20H27ClN4OS — CID 17302954

IUPAC2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
SMILESCCn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCCCC1
InChIInChI=1S/C20H27ClN4OS/c1-2-25-18(13-15-9-11-16(21)12-10-15)23-24-20(25)27-14-19(26)22-17-7-5-3-4-6-8-17/h9-12,17H,2-8,13-14H2,1H3,(H,22,26)
InChIKeyXXSJKEYDEADPRU-UHFFFAOYSA-N
MW406.98 g/mol
LogP4.47
Rot. Bonds7

About 2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide

2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide (PubChem CID 17302954) has the molecular formula C20H27ClN4OS and a molecular weight of 406.98 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
PubChem CID17302954
Molecular FormulaC20H27ClN4OS
Molecular Weight406.98 g/mol
Exact Mass406.16
IUPAC Name2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
SMILESCCn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCCCC1
InChIInChI=1S/C20H27ClN4OS/c1-2-25-18(13-15-9-11-16(21)12-10-15)23-24-20(25)27-14-19(26)22-17-7-5-3-4-6-8-17/h9-12,17H,2-8,13-14H2,1H3,(H,22,26)
InChIKeyXXSJKEYDEADPRU-UHFFFAOYSA-N
XLogP4.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 17302824
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 7688752
N-cyclopentyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368436
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 17304167
2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 17381570
2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 17019142
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 126370089
4-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495951
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 654951
methyl 2-[[2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17302935
N-cyclohexyl-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1147238
N-cyclohexyl-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381671

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide (CID 17302954) is 2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide is CCn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCCCC1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide?
The InChIKey is XXSJKEYDEADPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4OS/c1-2-25-18(13-15-9-11-16(21)12-10-15)23-24-20(25)27-14-19(26)22-17-7-5-3-4-6-8-17/h9-12,17H,2-8,13-14H2,1H3,(H,22,26).
What are the key properties of 2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide?
2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide has a molecular weight of 406.98 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide is sourced from PubChem (CID 17302954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).