7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one

C29H23N7O2 — CID 122225566

IUPAC7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one
SMILESNc1ccc2cc(-n3cc(-c4ccc(N(Cc5ccccn5)Cc5ccccn5)cc4)nn3)c(=O)oc2c1
InChIInChI=1S/C29H23N7O2/c30-22-10-7-21-15-27(29(37)38-28(21)16-22)36-19-26(33-34-36)20-8-11-25(12-9-20)35(17-23-5-1-3-13-31-23)18-24-6-2-4-14-32-24/h1-16,19H,17-18,30H2
InChIKeyFAEWMJVQRBOBAI-UHFFFAOYSA-N
MW501.55 g/mol
LogP4.62
Rot. Bonds7

About 7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one

7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one (PubChem CID 122225566) has the molecular formula C29H23N7O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one
PubChem CID122225566
Molecular FormulaC29H23N7O2
Molecular Weight501.55 g/mol
Exact Mass501.19
IUPAC Name7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one
SMILESNc1ccc2cc(-n3cc(-c4ccc(N(Cc5ccccn5)Cc5ccccn5)cc4)nn3)c(=O)oc2c1
InChIInChI=1S/C29H23N7O2/c30-22-10-7-21-15-27(29(37)38-28(21)16-22)36-19-26(33-34-36)20-8-11-25(12-9-20)35(17-23-5-1-3-13-31-23)18-24-6-2-4-14-32-24/h1-16,19H,17-18,30H2
InChIKeyFAEWMJVQRBOBAI-UHFFFAOYSA-N
XLogP4.62
TPSA115.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
CID 139202205
7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one
CID 58971807
[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
CID 169356182
3-chloro-4-(4-pyridin-2-yltriazol-1-yl)aniline
CID 82369903
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one
CID 169373991
7-hydroxy-3-[4-(4-pentylphenyl)triazol-1-yl]chromen-2-one
CID 11509057
methyl N-cyano-N'-[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]carbamimidothioate
CID 169360501
4-methyl-3-(4-phenyltriazol-1-yl)aniline
CID 82369853
4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one
CID 11673879
6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423588
copper;7-(diethylamino)-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 159081950
[6-(1-phenyltriazol-4-yl)quinolin-2-yl]methanamine
CID 150205928

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one?
The IUPAC name of 7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one (CID 122225566) is 7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one.
What is the SMILES notation for 7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one?
The canonical SMILES for 7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one is Nc1ccc2cc(-n3cc(-c4ccc(N(Cc5ccccn5)Cc5ccccn5)cc4)nn3)c(=O)oc2c1.
What is the InChIKey of 7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one?
The InChIKey is FAEWMJVQRBOBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O2/c30-22-10-7-21-15-27(29(37)38-28(21)16-22)36-19-26(33-34-36)20-8-11-25(12-9-20)35(17-23-5-1-3-13-31-23)18-24-6-2-4-14-32-24/h1-16,19H,17-18,30H2.
What are the key properties of 7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one?
7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one has a molecular weight of 501.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one is sourced from PubChem (CID 122225566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).