2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one

C18H21N5O3S — CID 135585229

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1C1CC1
InChIInChI=1S/C18H21N5O3S/c1-4-23-16(10-5-6-10)21-22-18(23)27-9-15-19-12-8-14(26-3)13(25-2)7-11(12)17(24)20-15/h7-8,10H,4-6,9H2,1-3H3,(H,19,20,24)
InChIKeyXVNIOYMLIZVUKH-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.72
Rot. Bonds7

About 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135585229) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135585229
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1C1CC1
InChIInChI=1S/C18H21N5O3S/c1-4-23-16(10-5-6-10)21-22-18(23)27-9-15-19-12-8-14(26-3)13(25-2)7-11(12)17(24)20-15/h7-8,10H,4-6,9H2,1-3H3,(H,19,20,24)
InChIKeyXVNIOYMLIZVUKH-UHFFFAOYSA-N
XLogP2.72
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135746075
3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 8724378
6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 135892282
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
1-[3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 8723827
6,7-dimethoxy-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135718128
2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135858474
6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079
2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135957127
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135893419

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135585229) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one is CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is XVNIOYMLIZVUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-4-23-16(10-5-6-10)21-22-18(23)27-9-15-19-12-8-14(26-3)13(25-2)7-11(12)17(24)20-15/h7-8,10H,4-6,9H2,1-3H3,(H,19,20,24).
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 387.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135585229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).