N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H17N5O2S — CID 4856656

IUPACN-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OCc2nc(SCC(=O)Nc3ccc(C#N)cc3)n[nH]2)cc1
InChIInChI=1S/C19H17N5O2S/c1-13-2-8-16(9-3-13)26-11-17-22-19(24-23-17)27-12-18(25)21-15-6-4-14(10-20)5-7-15/h2-9H,11-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyBGEKMXQPYJQRPQ-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.29
Rot. Bonds7

About N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4856656) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4856656
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC NameN-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OCc2nc(SCC(=O)Nc3ccc(C#N)cc3)n[nH]2)cc1
InChIInChI=1S/C19H17N5O2S/c1-13-2-8-16(9-3-13)26-11-17-22-19(24-23-17)27-12-18(25)21-15-6-4-14(10-20)5-7-15/h2-9H,11-12H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyBGEKMXQPYJQRPQ-UHFFFAOYSA-N
XLogP3.29
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42091985
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755
N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378693
2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126391054
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2078359
N-(ethylcarbamoyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2113627
N-(3,5-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378674
N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378700
N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378959
N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 17453263
2-[[5-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21378825
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4856656) is N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(OCc2nc(SCC(=O)Nc3ccc(C#N)cc3)n[nH]2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BGEKMXQPYJQRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-13-2-8-16(9-3-13)26-11-17-22-19(24-23-17)27-12-18(25)21-15-6-4-14(10-20)5-7-15/h2-9H,11-12H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 379.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4856656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).