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

C12H19N5O2S — CID 62883279

IUPAC4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)N1CCCNCC1
InChIInChI=1S/C12H19N5O2S/c18-10(16-6-1-4-13-5-7-16)8-20-12-15-14-11(19)17(12)9-2-3-9/h9,13H,1-8H2,(H,14,19)
InChIKeyDHQJYPQFYUWNIL-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.18
Rot. Bonds4

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

4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 62883279) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID62883279
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)N1CCCNCC1
InChIInChI=1S/C12H19N5O2S/c18-10(16-6-1-4-13-5-7-16)8-20-12-15-14-11(19)17(12)9-2-3-9/h9,13H,1-8H2,(H,14,19)
InChIKeyDHQJYPQFYUWNIL-UHFFFAOYSA-N
XLogP-0.18
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 62883279) is 4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C1CC1)N1CCCNCC1.
What is the InChIKey of 4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is DHQJYPQFYUWNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c18-10(16-6-1-4-13-5-7-16)8-20-12-15-14-11(19)17(12)9-2-3-9/h9,13H,1-8H2,(H,14,19).
What are the key properties of 4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 297.38 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).