N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide

C17H19N5O4S — CID 3217147

IUPACN'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCCCCn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccco1
InChIInChI=1S/C17H19N5O4S/c1-2-3-8-22-15(12-6-4-9-25-12)19-21-17(22)27-11-14(23)18-20-16(24)13-7-5-10-26-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,18,23)(H,20,24)
InChIKeyIVDSHBMSHMBRDG-UHFFFAOYSA-N
MW389.44 g/mol
LogP2.48
Rot. Bonds8

About N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide

N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide (PubChem CID 3217147) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
PubChem CID3217147
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC NameN'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCCCCn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccco1
InChIInChI=1S/C17H19N5O4S/c1-2-3-8-22-15(12-6-4-9-25-12)19-21-17(22)27-11-14(23)18-20-16(24)13-7-5-10-26-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,18,23)(H,20,24)
InChIKeyIVDSHBMSHMBRDG-UHFFFAOYSA-N
XLogP2.48
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.48
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 N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide (CID 3217147) is N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide is CCCCn1c(SCC(=O)NNC(=O)c2ccco2)nnc1-c1ccco1.
What is the InChIKey of N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The InChIKey is IVDSHBMSHMBRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-2-3-8-22-15(12-6-4-9-25-12)19-21-17(22)27-11-14(23)18-20-16(24)13-7-5-10-26-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,18,23)(H,20,24).
What are the key properties of N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide has a molecular weight of 389.44 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 3217147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).