N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C13H14N4O4 — CID 137222532

IUPACN-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCOc1cccc2c1OC[C@@H](NC(=O)c1n[nH]c(=O)[nH]1)C2
InChIInChI=1S/C13H14N4O4/c1-20-9-4-2-3-7-5-8(6-21-10(7)9)14-12(18)11-15-13(19)17-16-11/h2-4,8H,5-6H2,1H3,(H,14,18)(H2,15,16,17,19)/t8-/m0/s1
InChIKeyWPJFCCXOBJAQAK-QMMMGPOBSA-N
MW290.28 g/mol
LogP-0.16
Rot. Bonds3

About N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 137222532) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID137222532
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCOc1cccc2c1OC[C@@H](NC(=O)c1n[nH]c(=O)[nH]1)C2
InChIInChI=1S/C13H14N4O4/c1-20-9-4-2-3-7-5-8(6-21-10(7)9)14-12(18)11-15-13(19)17-16-11/h2-4,8H,5-6H2,1H3,(H,14,18)(H2,15,16,17,19)/t8-/m0/s1
InChIKeyWPJFCCXOBJAQAK-QMMMGPOBSA-N
XLogP-0.16
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396887
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396888
2-cyclopropyl-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-1H-pyrrole-3-carboxamide
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N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
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N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
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N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 131944175
2-chloro-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-pyrazol-1-ylbenzamide
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N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]thiomorpholine-4-carboxamide
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N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(prop-2-enoylamino)benzamide
CID 166412042
4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
CID 95568985
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide
CID 96539789
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 137222532) is N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is COc1cccc2c1OC[C@@H](NC(=O)c1n[nH]c(=O)[nH]1)C2.
What is the InChIKey of N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is WPJFCCXOBJAQAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-20-9-4-2-3-7-5-8(6-21-10(7)9)14-12(18)11-15-13(19)17-16-11/h2-4,8H,5-6H2,1H3,(H,14,18)(H2,15,16,17,19)/t8-/m0/s1.
What are the key properties of N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 290.28 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137222532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).