6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one

C16H18N6OS — CID 58936061

IUPAC6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(SC3CCCC(Nc4nccnn4)C3)ccc12
InChIInChI=1S/C16H18N6OS/c23-15-13-5-4-12(9-14(13)20-21-15)24-11-3-1-2-10(8-11)19-16-17-6-7-18-22-16/h4-7,9-11H,1-3,8H2,(H,17,19,22)(H2,20,21,23)
InChIKeyZTPJAOIBOAUZHN-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.56
Rot. Bonds4

About 6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one

6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one (PubChem CID 58936061) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one
PubChem CID58936061
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(SC3CCCC(Nc4nccnn4)C3)ccc12
InChIInChI=1S/C16H18N6OS/c23-15-13-5-4-12(9-14(13)20-21-15)24-11-3-1-2-10(8-11)19-16-17-6-7-18-22-16/h4-7,9-11H,1-3,8H2,(H,17,19,22)(H2,20,21,23)
InChIKeyZTPJAOIBOAUZHN-UHFFFAOYSA-N
XLogP2.56
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one (CID 58936061) is 6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(SC3CCCC(Nc4nccnn4)C3)ccc12.
What is the InChIKey of 6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one?
The InChIKey is ZTPJAOIBOAUZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c23-15-13-5-4-12(9-14(13)20-21-15)24-11-3-1-2-10(8-11)19-16-17-6-7-18-22-16/h4-7,9-11H,1-3,8H2,(H,17,19,22)(H2,20,21,23).
What are the key properties of 6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one?
6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one has a molecular weight of 342.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,2,4-triazin-3-ylamino)cyclohexyl]sulfanyl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).