[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone

C21H16ClN5O — CID 3296582

IUPAC[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIInChI=1S/C21H16ClN5O/c22-18-10-4-8-16(12-18)20(28)27-21(24-13-15-6-2-1-3-7-15)25-19(26-27)17-9-5-11-23-14-17/h1-12,14H,13H2,(H,24,25,26)
InChIKeyRYHPMQDAHFVUSC-UHFFFAOYSA-N
MW389.85 g/mol
LogP4.29
Rot. Bonds5

About [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone

[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone (PubChem CID 3296582) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
PubChem CID3296582
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC Name[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIInChI=1S/C21H16ClN5O/c22-18-10-4-8-16(12-18)20(28)27-21(24-13-15-6-2-1-3-7-15)25-19(26-27)17-9-5-11-23-14-17/h1-12,14H,13H2,(H,24,25,26)
InChIKeyRYHPMQDAHFVUSC-UHFFFAOYSA-N
XLogP4.29
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.85
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone (CID 3296582) is [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)n1nc(-c2cccnc2)nc1NCc1ccccc1.
What is the InChIKey of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is RYHPMQDAHFVUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c22-18-10-4-8-16(12-18)20(28)27-21(24-13-15-6-2-1-3-7-15)25-19(26-27)17-9-5-11-23-14-17/h1-12,14H,13H2,(H,24,25,26).
What are the key properties of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone?
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 389.85 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 3296582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).