(3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol

C14H17N5OS — CID 95981455

IUPAC(3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol
SMILESCc1nc2ncnn2c(N[C@H](CCO)c2cccs2)c1C
InChIInChI=1S/C14H17N5OS/c1-9-10(2)17-14-15-8-16-19(14)13(9)18-11(5-6-20)12-4-3-7-21-12/h3-4,7-8,11,18,20H,5-6H2,1-2H3/t11-/m1/s1
InChIKeyATOJAQONWOZJRS-LLVKDONJSA-N
MW303.39 g/mol
LogP2.34
Rot. Bonds5

About (3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol

(3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol (PubChem CID 95981455) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is (3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol
PubChem CID95981455
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name(3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol
SMILESCc1nc2ncnn2c(N[C@H](CCO)c2cccs2)c1C
InChIInChI=1S/C14H17N5OS/c1-9-10(2)17-14-15-8-16-19(14)13(9)18-11(5-6-20)12-4-3-7-21-12/h3-4,7-8,11,18,20H,5-6H2,1-2H3/t11-/m1/s1
InChIKeyATOJAQONWOZJRS-LLVKDONJSA-N
XLogP2.34
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol?
The IUPAC name of (3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol (CID 95981455) is (3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol?
The canonical SMILES for (3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol is Cc1nc2ncnn2c(N[C@H](CCO)c2cccs2)c1C.
What is the InChIKey of (3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol?
The InChIKey is ATOJAQONWOZJRS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-9-10(2)17-14-15-8-16-19(14)13(9)18-11(5-6-20)12-4-3-7-21-12/h3-4,7-8,11,18,20H,5-6H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol?
(3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol has a molecular weight of 303.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-thiophen-2-ylpropan-1-ol is sourced from PubChem (CID 95981455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).