4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one

C10H11N5O2S — CID 113388745

IUPAC4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ncc(CO)cn2)n1C1CC1
InChIInChI=1S/C10H11N5O2S/c16-5-6-3-11-8(12-4-6)18-10-14-13-9(17)15(10)7-1-2-7/h3-4,7,16H,1-2,5H2,(H,13,17)
InChIKeyPZRPKKMJEFHTBR-UHFFFAOYSA-N
MW265.30 g/mol
LogP0.34
Rot. Bonds4

About 4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 113388745) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is 4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID113388745
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ncc(CO)cn2)n1C1CC1
InChIInChI=1S/C10H11N5O2S/c16-5-6-3-11-8(12-4-6)18-10-14-13-9(17)15(10)7-1-2-7/h3-4,7,16H,1-2,5H2,(H,13,17)
InChIKeyPZRPKKMJEFHTBR-UHFFFAOYSA-N
XLogP0.34
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carbaldehyde
CID 104225173
3-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 104225702
3-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104225707
3-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104225710
3-[5-(aminomethyl)pyrimidin-2-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104225712
3-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 104225714
3-[5-(aminomethyl)pyrimidin-2-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 104225720
4-cyclopropyl-3-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 104225721
4-cyclopropyl-3-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 104225722
4-cyclopropyl-3-[5-(propylaminomethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 104225723
4-cyclopropyl-3-[5-(methylaminomethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 104225724
4-cyclopropyl-3-[5-(ethylaminomethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 104225725

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 113388745) is 4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ncc(CO)cn2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is PZRPKKMJEFHTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c16-5-6-3-11-8(12-4-6)18-10-14-13-9(17)15(10)7-1-2-7/h3-4,7,16H,1-2,5H2,(H,13,17).
What are the key properties of 4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 265.30 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 113388745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).