3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide

C11H13N5O3S — CID 63580153

IUPAC3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
SMILESNNC(=O)c1occc1CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H13N5O3S/c12-13-9(17)8-6(3-4-19-8)5-20-11-15-14-10(18)16(11)7-1-2-7/h3-4,7H,1-2,5,12H2,(H,13,17)(H,14,18)
InChIKeyBTBFZUIXHAPZRN-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.40
Rot. Bonds5

About 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide (PubChem CID 63580153) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
PubChem CID63580153
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
SMILESNNC(=O)c1occc1CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H13N5O3S/c12-13-9(17)8-6(3-4-19-8)5-20-11-15-14-10(18)16(11)7-1-2-7/h3-4,7H,1-2,5,12H2,(H,13,17)(H,14,18)
InChIKeyBTBFZUIXHAPZRN-UHFFFAOYSA-N
XLogP0.40
TPSA118.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide?
The IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide (CID 63580153) is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide.
What is the SMILES notation for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide?
The canonical SMILES for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide is NNC(=O)c1occc1CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide?
The InChIKey is BTBFZUIXHAPZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c12-13-9(17)8-6(3-4-19-8)5-20-11-15-14-10(18)16(11)7-1-2-7/h3-4,7H,1-2,5,12H2,(H,13,17)(H,14,18).
What are the key properties of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide?
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide has a molecular weight of 295.32 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide is sourced from PubChem (CID 63580153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).