[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone

C18H18N4O3 — CID 654458

IUPAC[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccc(C)cc3)nc2N)cc1OC
InChIInChI=1S/C18H18N4O3/c1-11-4-6-12(7-5-11)16-20-18(19)22(21-16)17(23)13-8-9-14(24-2)15(10-13)25-3/h4-10H,1-3H3,(H2,19,20,21)
InChIKeyFFDMJRPXWNAPBP-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.54
Rot. Bonds4

About [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone

[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 654458) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID654458
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccc(C)cc3)nc2N)cc1OC
InChIInChI=1S/C18H18N4O3/c1-11-4-6-12(7-5-11)16-20-18(19)22(21-16)17(23)13-8-9-14(24-2)15(10-13)25-3/h4-10H,1-3H3,(H2,19,20,21)
InChIKeyFFDMJRPXWNAPBP-UHFFFAOYSA-N
XLogP2.54
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.54
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
3,4-dimethoxy-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 691744
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
1-(3,4-dimethoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 975107
3-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 1084415
3-(4-methylphenyl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 20898942
3-(2-chlorophenyl)-1-(3-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 46269815
[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 145980835
(5-Amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methoxyphenyl)methanone
CID 895500
3-(4-methoxyphenyl)-1-(phenylacetyl)-1H-1,2,4-triazol-5-amine
CID 753277

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 654458) is [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)n2nc(-c3ccc(C)cc3)nc2N)cc1OC.
What is the InChIKey of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is FFDMJRPXWNAPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-4-6-12(7-5-11)16-20-18(19)22(21-16)17(23)13-8-9-14(24-2)15(10-13)25-3/h4-10H,1-3H3,(H2,19,20,21).
What are the key properties of [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 338.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 654458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).