[5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone

C19H21N5O2 — CID 58968847

IUPAC[5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCc1cccc(Nc2nc(N)n(C(=O)c3ccc(OC(C)C)cc3)n2)c1
InChIInChI=1S/C19H21N5O2/c1-12(2)26-16-9-7-14(8-10-16)17(25)24-18(20)22-19(23-24)21-15-6-4-5-13(3)11-15/h4-12H,1-3H3,(H3,20,21,22,23)
InChIKeyHJUCUZGWRXDCMK-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.39
Rot. Bonds5

About [5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone

[5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone (PubChem CID 58968847) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is [5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
PubChem CID58968847
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name[5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
SMILESCc1cccc(Nc2nc(N)n(C(=O)c3ccc(OC(C)C)cc3)n2)c1
InChIInChI=1S/C19H21N5O2/c1-12(2)26-16-9-7-14(8-10-16)17(25)24-18(20)22-19(23-24)21-15-6-4-5-13(3)11-15/h4-12H,1-3H3,(H3,20,21,22,23)
InChIKeyHJUCUZGWRXDCMK-UHFFFAOYSA-N
XLogP3.39
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 58215857
[5-amino-3-[3-[2-(1,3-dioxolan-2-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66929510
5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide
CID 165103846
3-N-(3-methylphenyl)-1-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109056925
5-N-(3-methylphenyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961990
[5-amino-3-(3,4-dimethylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708607
2-[3-[[5-amino-1-(3-methylbenzoyl)-1,2,4-triazol-3-yl]amino]phenoxy]-N-[2-(oxan-2-yl)ethoxy]acetamide
CID 87207837
4-propan-2-yloxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154760
2-(3-methylanilino)-N-(4-propan-2-yloxyphenyl)acetamide
CID 39419759
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
(2S)-2-(3-methylphenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 40771480
4-[[5-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 44624293

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone (CID 58968847) is [5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone is Cc1cccc(Nc2nc(N)n(C(=O)c3ccc(OC(C)C)cc3)n2)c1.
What is the InChIKey of [5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
The InChIKey is HJUCUZGWRXDCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12(2)26-16-9-7-14(8-10-16)17(25)24-18(20)22-19(23-24)21-15-6-4-5-13(3)11-15/h4-12H,1-3H3,(H3,20,21,22,23).
What are the key properties of [5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone?
[5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone has a molecular weight of 351.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(3-methylanilino)-1,2,4-triazol-1-yl]-(4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 58968847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).