N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide

C19H25N5O3S — CID 1138949

IUPACN'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)NNC(=O)C1CCCCC1
InChIInChI=1S/C19H25N5O3S/c1-24-16(12-27-15-10-6-3-7-11-15)20-23-19(24)28-13-17(25)21-22-18(26)14-8-4-2-5-9-14/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H,21,25)(H,22,26)
InChIKeySRRCQEZFDWONQT-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.21
Rot. Bonds7

About N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide

N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide (PubChem CID 1138949) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide
PubChem CID1138949
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)NNC(=O)C1CCCCC1
InChIInChI=1S/C19H25N5O3S/c1-24-16(12-27-15-10-6-3-7-11-15)20-23-19(24)28-13-17(25)21-22-18(26)14-8-4-2-5-9-14/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H,21,25)(H,22,26)
InChIKeySRRCQEZFDWONQT-UHFFFAOYSA-N
XLogP2.21
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide with MolForge

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Launch Full Analysis

Related Compounds

2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 647820
2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651272
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 652439
2-{[5-(4-ethoxybenzyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 972878
4-Methoxy-N'-(2-{[5-(2-methoxyphenoxymethyl)-4-methyl-1,2,4-triazol-3-YL]sulfanyl}acetyl)benzohydrazide
CID 1157459
4-Methoxy-N'-(2-{[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-YL]sulfanyl}acetyl)benzohydrazide
CID 1176601
2-{[4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(4-methylbenzylidene)acetohydrazide
CID 9564767
N-Cyclohexyl-2-(4-methyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1071758
2-({4-amino-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 1088514
N-Cyclohexyl-2-(4-methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 652146
2-[4-(2-Methoxy-ethyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648951

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide?
The IUPAC name of N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide (CID 1138949) is N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide.
What is the SMILES notation for N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide?
The canonical SMILES for N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide is Cn1c(COc2ccccc2)nnc1SCC(=O)NNC(=O)C1CCCCC1.
What is the InChIKey of N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide?
The InChIKey is SRRCQEZFDWONQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-24-16(12-27-15-10-6-3-7-11-15)20-23-19(24)28-13-17(25)21-22-18(26)14-8-4-2-5-9-14/h3,6-7,10-11,14H,2,4-5,8-9,12-13H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide?
N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide has a molecular weight of 403.51 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]cyclohexanecarbohydrazide is sourced from PubChem (CID 1138949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).