4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

C16H16N4O3S — CID 18231126

IUPAC4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3nnc(C4CC4)n3N)cc(=O)oc12
InChIInChI=1S/C16H16N4O3S/c1-8-12(21)5-4-11-10(6-13(22)23-14(8)11)7-24-16-19-18-15(20(16)17)9-2-3-9/h4-6,9,21H,2-3,7,17H2,1H3
InChIKeyKJSJEONVXXQRMN-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.28
Rot. Bonds4

About 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 18231126) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID18231126
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3nnc(C4CC4)n3N)cc(=O)oc12
InChIInChI=1S/C16H16N4O3S/c1-8-12(21)5-4-11-10(6-13(22)23-14(8)11)7-24-16-19-18-15(20(16)17)9-2-3-9/h4-6,9,21H,2-3,7,17H2,1H3
InChIKeyKJSJEONVXXQRMN-UHFFFAOYSA-N
XLogP2.28
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 40584492
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18226247
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 30179762
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 43018964
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7989077
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 78759375
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31415871
7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 47069779
1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775662
7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 27092151
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (CID 18231126) is 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CSc3nnc(C4CC4)n3N)cc(=O)oc12.
What is the InChIKey of 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is KJSJEONVXXQRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-8-12(21)5-4-11-10(6-13(22)23-14(8)11)7-24-16-19-18-15(20(16)17)9-2-3-9/h4-6,9,21H,2-3,7,17H2,1H3.
What are the key properties of 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 344.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 18231126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).