N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C16H17N5O2S — CID 2429151

IUPACN,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)C)nnc12
InChIInChI=1S/C16H17N5O2S/c1-4-9-20-14(23)11-7-5-6-8-12(11)21-15(20)17-18-16(21)24-10-13(22)19(2)3/h4-8H,1,9-10H2,2-3H3
InChIKeyNTRNHSAWKWVPSC-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.41
Rot. Bonds5

About N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 2429151) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID2429151
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC NameN,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)C)nnc12
InChIInChI=1S/C16H17N5O2S/c1-4-9-20-14(23)11-7-5-6-8-12(11)21-15(20)17-18-16(21)24-10-13(22)19(2)3/h4-8H,1,9-10H2,2-3H3
InChIKeyNTRNHSAWKWVPSC-UHFFFAOYSA-N
XLogP1.41
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 2429151) is N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)C)nnc12.
What is the InChIKey of N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is NTRNHSAWKWVPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-4-9-20-14(23)11-7-5-6-8-12(11)21-15(20)17-18-16(21)24-10-13(22)19(2)3/h4-8H,1,9-10H2,2-3H3.
What are the key properties of N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 343.41 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2429151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).