N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H17N5O3S — CID 55513626

IUPACN-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C19H17N5O3S/c1-26-16-8-4-15(5-9-16)24-13-21-23-19(24)28-12-18(25)22-14-2-6-17(7-3-14)27-11-10-20/h2-9,13H,11-12H2,1H3,(H,22,25)
InChIKeySFGLJEGPWAPRQO-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.91
Rot. Bonds8

About N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55513626) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55513626
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC NameN-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C19H17N5O3S/c1-26-16-8-4-15(5-9-16)24-13-21-23-19(24)28-12-18(25)22-14-2-6-17(7-3-14)27-11-10-20/h2-9,13H,11-12H2,1H3,(H,22,25)
InChIKeySFGLJEGPWAPRQO-UHFFFAOYSA-N
XLogP2.91
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-cyanophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631173
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631180
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 46583850
N-(4-cyclopentyloxyphenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55564555
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2093814
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3626432
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112786995
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 55672077
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 51297535

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55513626) is N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(OCC#N)cc2)cc1.
What is the InChIKey of N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SFGLJEGPWAPRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-26-16-8-4-15(5-9-16)24-13-21-23-19(24)28-12-18(25)22-14-2-6-17(7-3-14)27-11-10-20/h2-9,13H,11-12H2,1H3,(H,22,25).
What are the key properties of N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 395.44 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55513626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).