3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

C12H16N6OS — CID 91764335

IUPAC3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCCSc3cn[nH]n3)ncn2)C1
InChIInChI=1S/C12H16N6OS/c19-9-3-8(4-9)10-5-11(15-7-14-10)13-1-2-20-12-6-16-18-17-12/h5-9,19H,1-4H2,(H,13,14,15)(H,16,17,18)
InChIKeyAQGSRBJNZXYZFI-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.04
Rot. Bonds6

About 3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91764335) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91764335
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCCSc3cn[nH]n3)ncn2)C1
InChIInChI=1S/C12H16N6OS/c19-9-3-8(4-9)10-5-11(15-7-14-10)13-1-2-20-12-6-16-18-17-12/h5-9,19H,1-4H2,(H,13,14,15)(H,16,17,18)
InChIKeyAQGSRBJNZXYZFI-UHFFFAOYSA-N
XLogP1.04
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91788433
3-[6-[2-(furan-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91767301
N-[2-[[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 91771725
3-[6-[2-(1,3-benzoxazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91761814
1-[2-[[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one
CID 91784963
3-[6-[(1-propylpyrazol-4-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91780188
6-cyclobutyl-N-propylpyrimidin-4-amine
CID 126848136
3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91777911
5-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]pentan-1-ol;dihydrochloride
CID 154903330
3-[6-[(8-methylimidazo[1,2-a]pyridin-3-yl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91769908
3-[6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyrimidin-4-yl]cyclobutan-1-ol
CID 91782471
4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole
CID 20793647

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91764335) is 3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is OC1CC(c2cc(NCCSc3cn[nH]n3)ncn2)C1.
What is the InChIKey of 3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is AQGSRBJNZXYZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c19-9-3-8(4-9)10-5-11(15-7-14-10)13-1-2-20-12-6-16-18-17-12/h5-9,19H,1-4H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 292.37 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2H-triazol-4-ylsulfanyl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91764335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).