4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

C17H17N5O — CID 82569636

IUPAC4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCc1ccc(-c2n[nH]c(CNC(=O)c3ccc(N)cc3)n2)cc1
InChIInChI=1S/C17H17N5O/c1-11-2-4-12(5-3-11)16-20-15(21-22-16)10-19-17(23)13-6-8-14(18)9-7-13/h2-9H,10,18H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyWUPVWCHKYDAMKF-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.29
Rot. Bonds4

About 4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 82569636) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID82569636
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCc1ccc(-c2n[nH]c(CNC(=O)c3ccc(N)cc3)n2)cc1
InChIInChI=1S/C17H17N5O/c1-11-2-4-12(5-3-11)16-20-15(21-22-16)10-19-17(23)13-6-8-14(18)9-7-13/h2-9H,10,18H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyWUPVWCHKYDAMKF-UHFFFAOYSA-N
XLogP2.29
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[[3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569650
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
3,5-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 126468209
4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569660
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569669
4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569643
4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 53008569
N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide
CID 56827489
3-hydroxy-4-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 167842332
N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56524387
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 82569636) is 4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is Cc1ccc(-c2n[nH]c(CNC(=O)c3ccc(N)cc3)n2)cc1.
What is the InChIKey of 4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is WUPVWCHKYDAMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-11-2-4-12(5-3-11)16-20-15(21-22-16)10-19-17(23)13-6-8-14(18)9-7-13/h2-9H,10,18H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 307.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 82569636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).