4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one

C16H15N3O2S — CID 175972737

IUPAC4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1ccc(-c2ccc3c(c2)CCCO3)s1
InChIInChI=1S/C16H15N3O2S/c20-16-18-17-10-19(16)9-13-4-6-15(22-13)12-3-5-14-11(8-12)2-1-7-21-14/h3-6,8,10H,1-2,7,9H2,(H,18,20)
InChIKeyPVYNUCCOZLQCQD-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.67
Rot. Bonds3

About 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one

4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 175972737) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID175972737
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1ccc(-c2ccc3c(c2)CCCO3)s1
InChIInChI=1S/C16H15N3O2S/c20-16-18-17-10-19(16)9-13-4-6-15(22-13)12-3-5-14-11(8-12)2-1-7-21-14/h3-6,8,10H,1-2,7,9H2,(H,18,20)
InChIKeyPVYNUCCOZLQCQD-UHFFFAOYSA-N
XLogP2.67
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

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CID 160651172
CID 175972747
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CID 175972833
CID 175972833
CID 57900093
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CID 57900306
CID 57900306
CID 57900397
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CID 57900473
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CID 89558925

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one (CID 175972737) is 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1Cc1ccc(-c2ccc3c(c2)CCCO3)s1.
What is the InChIKey of 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is PVYNUCCOZLQCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-16-18-17-10-19(16)9-13-4-6-15(22-13)12-3-5-14-11(8-12)2-1-7-21-14/h3-6,8,10H,1-2,7,9H2,(H,18,20).
What are the key properties of 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 313.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 175972737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).