2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide

C18H22ClN5O4S — CID 3178043

IUPAC2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)n1CC1CCCO1
InChIInChI=1S/C18H22ClN5O4S/c1-12-20-23-18(24(12)9-15-3-2-8-27-15)29-11-17(26)22-21-16(25)10-28-14-6-4-13(19)5-7-14/h4-7,15H,2-3,8-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyPDUIIDUKAMKKAL-UHFFFAOYSA-N
MW439.93 g/mol
LogP1.74
Rot. Bonds8

About 2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide

2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide (PubChem CID 3178043) has the molecular formula C18H22ClN5O4S and a molecular weight of 439.93 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide
PubChem CID3178043
Molecular FormulaC18H22ClN5O4S
Molecular Weight439.93 g/mol
Exact Mass439.11
IUPAC Name2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)n1CC1CCCO1
InChIInChI=1S/C18H22ClN5O4S/c1-12-20-23-18(24(12)9-15-3-2-8-27-15)29-11-17(26)22-21-16(25)10-28-14-6-4-13(19)5-7-14/h4-7,15H,2-3,8-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyPDUIIDUKAMKKAL-UHFFFAOYSA-N
XLogP1.74
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
The IUPAC name of 2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide (CID 3178043) is 2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
The canonical SMILES for 2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide is Cc1nnc(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)n1CC1CCCO1.
What is the InChIKey of 2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
The InChIKey is PDUIIDUKAMKKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4S/c1-12-20-23-18(24(12)9-15-3-2-8-27-15)29-11-17(26)22-21-16(25)10-28-14-6-4-13(19)5-7-14/h4-7,15H,2-3,8-11H2,1H3,(H,21,25)(H,22,26).
What are the key properties of 2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide has a molecular weight of 439.93 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide is sourced from PubChem (CID 3178043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).