N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide

C16H14N4O3 — CID 171387756

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H14N4O3/c21-15(17-9-14-19-18-13-6-3-7-20(13)14)11-8-10-4-1-2-5-12(10)23-16(11)22/h1-2,4-5,8H,3,6-7,9H2,(H,17,21)
InChIKeyLHYUNSRKNAVESJ-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.26
Rot. Bonds3

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide (PubChem CID 171387756) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide
PubChem CID171387756
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H14N4O3/c21-15(17-9-14-19-18-13-6-3-7-20(13)14)11-8-10-4-1-2-5-12(10)23-16(11)22/h1-2,4-5,8H,3,6-7,9H2,(H,17,21)
InChIKeyLHYUNSRKNAVESJ-UHFFFAOYSA-N
XLogP1.26
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.26
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

1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 71941289
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 131898863
2-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)chromene-3-carboxamide
CID 24624978
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
2-oxo-N-(quinolin-2-ylmethyl)chromene-3-carboxamide
CID 110745561
2-oxo-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]chromene-3-carboxamide
CID 20973227
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-(2-fluorophenyl)furan-2-carboxamide
CID 47016894
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-phenyl-1,3-oxazole-5-carboxamide
CID 166339033
(Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135760729
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-oxochromene-3-carboxamide
CID 9472621

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide (CID 171387756) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide is O=C(NCc1nnc2n1CCC2)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide?
The InChIKey is LHYUNSRKNAVESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-15(17-9-14-19-18-13-6-3-7-20(13)14)11-8-10-4-1-2-5-12(10)23-16(11)22/h1-2,4-5,8H,3,6-7,9H2,(H,17,21).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide has a molecular weight of 310.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 171387756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).