(4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol

C12H18N4OS — CID 125420364

IUPAC(4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol
SMILESCc1cc(C)n2nc(S[C@@H](C)CCCO)nc2n1
InChIInChI=1S/C12H18N4OS/c1-8-7-9(2)16-11(13-8)14-12(15-16)18-10(3)5-4-6-17/h7,10,17H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyCJYJCLNGAOVCOM-JTQLQIEISA-N
MW266.37 g/mol
LogP1.99
Rot. Bonds5

About (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol

(4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol (PubChem CID 125420364) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol.

Molecular Properties

Compound Name(4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol
PubChem CID125420364
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name(4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol
SMILESCc1cc(C)n2nc(S[C@@H](C)CCCO)nc2n1
InChIInChI=1S/C12H18N4OS/c1-8-7-9(2)16-11(13-8)14-12(15-16)18-10(3)5-4-6-17/h7,10,17H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyCJYJCLNGAOVCOM-JTQLQIEISA-N
XLogP1.99
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol with MolForge

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Related Compounds

5,7-dimethyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915233
5,7-dimethyl-2-[(2R)-4-phenylsulfanylbutan-2-yl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 96542426
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4821181
N-(4-hydroxybutan-2-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 81042943
N-(3-hydroxypropyl)-5,7-dimethyl-N-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 61039898
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 2530649
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 4605105
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476195
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4783745
2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 7269711
5,7-dimethyl-2-[(1S)-1-(oxan-4-yl)ethyl]sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 125420451
(2R)-N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2437993

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol?
The IUPAC name of (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol (CID 125420364) is (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol.
What is the SMILES notation for (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol?
The canonical SMILES for (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol is Cc1cc(C)n2nc(S[C@@H](C)CCCO)nc2n1.
What is the InChIKey of (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol?
The InChIKey is CJYJCLNGAOVCOM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8-7-9(2)16-11(13-8)14-12(15-16)18-10(3)5-4-6-17/h7,10,17H,4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol?
(4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol has a molecular weight of 266.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pentan-1-ol is sourced from PubChem (CID 125420364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).