4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

C10H13N7OS — CID 80929023

IUPAC4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1c(NN)ncnc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H13N7OS/c1-5-7(14-11)12-4-13-8(5)19-10-16-15-9(18)17(10)6-2-3-6/h4,6H,2-3,11H2,1H3,(H,15,18)(H,12,13,14)
InChIKeyBNTDUINNWMCUHS-UHFFFAOYSA-N
MW279.33 g/mol
LogP0.44
Rot. Bonds4

About 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 80929023) has the molecular formula C10H13N7OS and a molecular weight of 279.33 g/mol. Its IUPAC name is 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID80929023
Molecular FormulaC10H13N7OS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1c(NN)ncnc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H13N7OS/c1-5-7(14-11)12-4-13-8(5)19-10-16-15-9(18)17(10)6-2-3-6/h4,6H,2-3,11H2,1H3,(H,15,18)(H,12,13,14)
InChIKeyBNTDUINNWMCUHS-UHFFFAOYSA-N
XLogP0.44
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

[6-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-methylpyrimidin-4-yl]hydrazine
CID 80930542
3-(5-chloro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80929223
4-cyclopropyl-3-(5-iodopyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 66318503
3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide
CID 136739865
4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 79632743
3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 112648796
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80930259
3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80970517
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 79076316
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
4-cyclopropyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 104788125
4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 113388745

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (CID 80929023) is 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is Cc1c(NN)ncnc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is BNTDUINNWMCUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7OS/c1-5-7(14-11)12-4-13-8(5)19-10-16-15-9(18)17(10)6-2-3-6/h4,6H,2-3,11H2,1H3,(H,15,18)(H,12,13,14).
What are the key properties of 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 279.33 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80929023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).