6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide

C21H19N5O3 — CID 16673481

IUPAC6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide
SMILESCc1cc2oc(C(=O)NC(C)c3nc(-c4cccnc4)n[nH]3)cc(=O)c2cc1C
InChIInChI=1S/C21H19N5O3/c1-11-7-15-16(27)9-18(29-17(15)8-12(11)2)21(28)23-13(3)19-24-20(26-25-19)14-5-4-6-22-10-14/h4-10,13H,1-3H3,(H,23,28)(H,24,25,26)
InChIKeyPOMJHZAODRIOFF-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.08
Rot. Bonds4

About 6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide

6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide (PubChem CID 16673481) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide.

Molecular Properties

Compound Name6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide
PubChem CID16673481
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide
SMILESCc1cc2oc(C(=O)NC(C)c3nc(-c4cccnc4)n[nH]3)cc(=O)c2cc1C
InChIInChI=1S/C21H19N5O3/c1-11-7-15-16(27)9-18(29-17(15)8-12(11)2)21(28)23-13(3)19-24-20(26-25-19)14-5-4-6-22-10-14/h4-10,13H,1-3H3,(H,23,28)(H,24,25,26)
InChIKeyPOMJHZAODRIOFF-UHFFFAOYSA-N
XLogP3.08
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dimethyl-4-oxo-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide
CID 46963208
5-acetyl-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxamide
CID 46963206
1-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43817788
N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 51493984
2-hydroxy-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 143616095
6,7-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)chromene-2-carboxamide
CID 4974370
2-chloro-N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 7451552
(2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 97114136
N-(1-pyridin-3-ylethyl)-1-benzofuran-2-carboxamide
CID 47111565
ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
CID 63381274
2-(3-chlorophenyl)-N-[1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 16674422
1-benzyl-3-[(1S)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
CID 7451545

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide?
The IUPAC name of 6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide (CID 16673481) is 6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide.
What is the SMILES notation for 6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide?
The canonical SMILES for 6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide is Cc1cc2oc(C(=O)NC(C)c3nc(-c4cccnc4)n[nH]3)cc(=O)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide?
The InChIKey is POMJHZAODRIOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-11-7-15-16(27)9-18(29-17(15)8-12(11)2)21(28)23-13(3)19-24-20(26-25-19)14-5-4-6-22-10-14/h4-10,13H,1-3H3,(H,23,28)(H,24,25,26).
What are the key properties of 6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide?
6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-oxo-N-[1-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide is sourced from PubChem (CID 16673481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).