N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H27N5O2S — CID 7519542

IUPACN-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)NC3CCCCCC3)n2-n2cccc2)c1
InChIInChI=1S/C22H27N5O2S/c1-29-19-12-8-9-17(15-19)21-24-25-22(27(21)26-13-6-7-14-26)30-16-20(28)23-18-10-4-2-3-5-11-18/h6-9,12-15,18H,2-5,10-11,16H2,1H3,(H,23,28)
InChIKeyWPTXFYDTKHUPGZ-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.00
Rot. Bonds7

About N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7519542) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7519542
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)NC3CCCCCC3)n2-n2cccc2)c1
InChIInChI=1S/C22H27N5O2S/c1-29-19-12-8-9-17(15-19)21-24-25-22(27(21)26-13-6-7-14-26)30-16-20(28)23-18-10-4-2-3-5-11-18/h6-9,12-15,18H,2-5,10-11,16H2,1H3,(H,23,28)
InChIKeyWPTXFYDTKHUPGZ-UHFFFAOYSA-N
XLogP4.00
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500688
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1103616
N-cycloheptyl-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7566491
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2401925
N-(2-ethylphenyl)-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34908700
N-cyclopentyl-2-[(5-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7566375
ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 18573958
N-cyclopentyl-2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456277
N-(cyclohexylmethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782944
N-cycloheptyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7278102
N-cyclohexyl-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4799208
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7458973

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7519542) is N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(-c2nnc(SCC(=O)NC3CCCCCC3)n2-n2cccc2)c1.
What is the InChIKey of N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WPTXFYDTKHUPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-29-19-12-8-9-17(15-19)21-24-25-22(27(21)26-13-6-7-14-26)30-16-20(28)23-18-10-4-2-3-5-11-18/h6-9,12-15,18H,2-5,10-11,16H2,1H3,(H,23,28).
What are the key properties of N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 425.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7519542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).