(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone

C17H16N4O3 — CID 975107

IUPAC(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccccc3)nc2N)cc1OC
InChIInChI=1S/C17H16N4O3/c1-23-13-9-8-12(10-14(13)24-2)16(22)21-17(18)19-15(20-21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20)
InChIKeyKJFHJZMOFADPOP-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.23
Rot. Bonds4

About (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone

(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone (PubChem CID 975107) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone
PubChem CID975107
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccccc3)nc2N)cc1OC
InChIInChI=1S/C17H16N4O3/c1-23-13-9-8-12(10-14(13)24-2)16(22)21-17(18)19-15(20-21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20)
InChIKeyKJFHJZMOFADPOP-UHFFFAOYSA-N
XLogP2.23
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-Amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 969825
1-(2-Methoxybenzoyl)-N-[(4-methoxyphenyl)methyl]-3-phenyl-1H-1,2,4-triazol-5-amine
CID 15991328
3-(3,4-Dimethoxybenzyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 645424
5-(3,4-Diethoxyphenyl)-3-phenyl-1,2,4-oxadiazole
CID 3156036
(5-Amino-3-p-tolyl-[1,2,4]triazol-1-yl)-(3,4-dimethoxy-phenyl)-methanone
CID 654458
5-(3,4-Dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 666991
3,4-dimethoxy-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 691744
5-(3,4-Dimethoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 716459
1-butyryl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 753275
1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 753280
1-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-ylamine
CID 753284
methyl4-{[5-(methylthio)-3-phenyl-1H-1,2,4-triazol-1-yl]carbonyl}phenylether
CID 828565

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone (CID 975107) is (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)n2nc(-c3ccccc3)nc2N)cc1OC.
What is the InChIKey of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone?
The InChIKey is KJFHJZMOFADPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-13-9-8-12(10-14(13)24-2)16(22)21-17(18)19-15(20-21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20).
What are the key properties of (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone?
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone has a molecular weight of 324.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 975107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).