3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C16H17N3O3S — CID 2576488

IUPAC3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2cc(=O)oc3cc(C)ccc23)n[nH]c1=O
InChIInChI=1S/C16H17N3O3S/c1-3-6-19-15(21)17-18-16(19)23-9-11-8-14(20)22-13-7-10(2)4-5-12(11)13/h4-5,7-8H,3,6,9H2,1-2H3,(H,17,21)
InChIKeyNLIJAIOLULECGO-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.69
Rot. Bonds5

About 3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2576488) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2576488
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2cc(=O)oc3cc(C)ccc23)n[nH]c1=O
InChIInChI=1S/C16H17N3O3S/c1-3-6-19-15(21)17-18-16(19)23-9-11-8-14(20)22-13-7-10(2)4-5-12(11)13/h4-5,7-8H,3,6,9H2,1-2H3,(H,17,21)
InChIKeyNLIJAIOLULECGO-UHFFFAOYSA-N
XLogP2.69
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2628634
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2633803
7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
4-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7870848
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
3-[(5-amino-1,3-benzoxazol-2-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 79960382
4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16513587
7-methyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16511396
3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 55129091

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 2576488) is 3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2cc(=O)oc3cc(C)ccc23)n[nH]c1=O.
What is the InChIKey of 3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is NLIJAIOLULECGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-3-6-19-15(21)17-18-16(19)23-9-11-8-14(20)22-13-7-10(2)4-5-12(11)13/h4-5,7-8H,3,6,9H2,1-2H3,(H,17,21).
What are the key properties of 3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 331.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2576488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).