N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

C13H15N5O3S — CID 97137596

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCC(C)c1cc(C(=O)N[C@@H]2C=CS(=O)(=O)C2)nc2ncnn12
InChIInChI=1S/C13H15N5O3S/c1-8(2)11-5-10(17-13-14-7-15-18(11)13)12(19)16-9-3-4-22(20,21)6-9/h3-5,7-9H,6H2,1-2H3,(H,16,19)/t9-/m1/s1
InChIKeyDZGLFMJWFDQMAN-SECBINFHSA-N
MW321.36 g/mol
LogP0.29
Rot. Bonds3

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 97137596) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID97137596
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCC(C)c1cc(C(=O)N[C@@H]2C=CS(=O)(=O)C2)nc2ncnn12
InChIInChI=1S/C13H15N5O3S/c1-8(2)11-5-10(17-13-14-7-15-18(11)13)12(19)16-9-3-4-22(20,21)6-9/h3-5,7-9H,6H2,1-2H3,(H,16,19)/t9-/m1/s1
InChIKeyDZGLFMJWFDQMAN-SECBINFHSA-N
XLogP0.29
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (CID 97137596) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is CC(C)c1cc(C(=O)N[C@@H]2C=CS(=O)(=O)C2)nc2ncnn12.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is DZGLFMJWFDQMAN-SECBINFHSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8(2)11-5-10(17-13-14-7-15-18(11)13)12(19)16-9-3-4-22(20,21)6-9/h3-5,7-9H,6H2,1-2H3,(H,16,19)/t9-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 321.36 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 97137596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).