N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide

C19H21N7O — CID 142958108

IUPACN-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide
SMILES[H]/N=C(\c1cccc(NC(=O)CN(C)C)c1)c1cc(-c2ncn[nH]2)ccc1N
InChIInChI=1S/C19H21N7O/c1-26(2)10-17(27)24-14-5-3-4-12(8-14)18(21)15-9-13(6-7-16(15)20)19-22-11-23-25-19/h3-9,11,21H,10,20H2,1-2H3,(H,24,27)(H,22,23,25)/b21-18+
InChIKeyBAIPDHVDBOLXBL-DYTRJAOYSA-N
MW363.43 g/mol
LogP1.97
Rot. Bonds6

About N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide

N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide (PubChem CID 142958108) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide
PubChem CID142958108
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC NameN-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide
SMILES[H]/N=C(\c1cccc(NC(=O)CN(C)C)c1)c1cc(-c2ncn[nH]2)ccc1N
InChIInChI=1S/C19H21N7O/c1-26(2)10-17(27)24-14-5-3-4-12(8-14)18(21)15-9-13(6-7-16(15)20)19-22-11-23-25-19/h3-9,11,21H,10,20H2,1-2H3,(H,24,27)(H,22,23,25)/b21-18+
InChIKeyBAIPDHVDBOLXBL-DYTRJAOYSA-N
XLogP1.97
TPSA123.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 142112735
N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]furan-2-carboxamide
CID 142958113
2-(2-ethyloxan-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 122138735
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675
3-(methoxymethyl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 136525641
(2S)-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]propanamide
CID 129381815
2-(dimethylamino)-N-(3-hydroxyphenyl)acetamide
CID 103846180
N-[3-(carbamothioylamino)phenyl]-2-(dimethylamino)acetamide
CID 169356675
3-hydroxy-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]propanamide
CID 142662883
2-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 136525651
N-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 167291158
N-(3-acetylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 741077

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide (CID 142958108) is N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide is [H]/N=C(\c1cccc(NC(=O)CN(C)C)c1)c1cc(-c2ncn[nH]2)ccc1N.
What is the InChIKey of N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide?
The InChIKey is BAIPDHVDBOLXBL-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-26(2)10-17(27)24-14-5-3-4-12(8-14)18(21)15-9-13(6-7-16(15)20)19-22-11-23-25-19/h3-9,11,21H,10,20H2,1-2H3,(H,24,27)(H,22,23,25)/b21-18+.
What are the key properties of N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide?
N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide has a molecular weight of 363.43 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-(1H-1,2,4-triazol-5-yl)benzenecarboximidoyl]phenyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 142958108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).