2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide

C17H18N6O3S — CID 18554587

IUPAC2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
SMILESCOc1ccc(-n2nnc3c(SC(C(C)=O)C(=O)N(C)C)ncnc32)cc1
InChIInChI=1S/C17H18N6O3S/c1-10(24)14(17(25)22(2)3)27-16-13-15(18-9-19-16)23(21-20-13)11-5-7-12(26-4)8-6-11/h5-9,14H,1-4H3
InChIKeyNQKIFAHCBXFYDS-UHFFFAOYSA-N
MW386.44 g/mol
LogP1.36
Rot. Bonds6

About 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide

2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide (PubChem CID 18554587) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
PubChem CID18554587
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
SMILESCOc1ccc(-n2nnc3c(SC(C(C)=O)C(=O)N(C)C)ncnc32)cc1
InChIInChI=1S/C17H18N6O3S/c1-10(24)14(17(25)22(2)3)27-16-13-15(18-9-19-16)23(21-20-13)11-5-7-12(26-4)8-6-11/h5-9,14H,1-4H3
InChIKeyNQKIFAHCBXFYDS-UHFFFAOYSA-N
XLogP1.36
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide (CID 18554587) is 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide is COc1ccc(-n2nnc3c(SC(C(C)=O)C(=O)N(C)C)ncnc32)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
The InChIKey is NQKIFAHCBXFYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-10(24)14(17(25)22(2)3)27-16-13-15(18-9-19-16)23(21-20-13)11-5-7-12(26-4)8-6-11/h5-9,14H,1-4H3.
What are the key properties of 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide has a molecular weight of 386.44 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide is sourced from PubChem (CID 18554587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).