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

C17H20ClN5O3S — CID 3168437

IUPAC4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1CC1CCCO1
InChIInChI=1S/C17H20ClN5O3S/c1-11-19-22-17(23(11)9-14-3-2-8-26-14)27-10-15(24)20-21-16(25)12-4-6-13(18)7-5-12/h4-7,14H,2-3,8-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyLIWPBCMTFMUXJG-UHFFFAOYSA-N
MW409.90 g/mol
LogP1.97
Rot. Bonds6

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

4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 3168437) has the molecular formula C17H20ClN5O3S and a molecular weight of 409.90 g/mol. Its IUPAC name is 4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID3168437
Molecular FormulaC17H20ClN5O3S
Molecular Weight409.90 g/mol
Exact Mass409.10
IUPAC Name4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1CC1CCCO1
InChIInChI=1S/C17H20ClN5O3S/c1-11-19-22-17(23(11)9-14-3-2-8-26-14)27-10-15(24)20-21-16(25)12-4-6-13(18)7-5-12/h4-7,14H,2-3,8-10H2,1H3,(H,20,24)(H,21,25)
InChIKeyLIWPBCMTFMUXJG-UHFFFAOYSA-N
XLogP1.97
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 3168437) is 4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is Cc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1CC1CCCO1.
What is the InChIKey of 4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is LIWPBCMTFMUXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3S/c1-11-19-22-17(23(11)9-14-3-2-8-26-14)27-10-15(24)20-21-16(25)12-4-6-13(18)7-5-12/h4-7,14H,2-3,8-10H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 409.90 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 3168437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).