4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide

C14H18ClN5O2 — CID 119878835

IUPAC4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCc1nncn1C(C)C
InChIInChI=1S/C14H18ClN5O2/c1-8(2)20-7-18-19-13(20)6-17-14(21)9-4-10(15)11(16)5-12(9)22-3/h4-5,7-8H,6,16H2,1-3H3,(H,17,21)
InChIKeyRLMFJSVBEGKGEW-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.03
Rot. Bonds5

About 4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 119878835) has the molecular formula C14H18ClN5O2 and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID119878835
Molecular FormulaC14H18ClN5O2
Molecular Weight323.78 g/mol
Exact Mass323.11
IUPAC Name4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCc1nncn1C(C)C
InChIInChI=1S/C14H18ClN5O2/c1-8(2)20-7-18-19-13(20)6-17-14(21)9-4-10(15)11(16)5-12(9)22-3/h4-5,7-8H,6,16H2,1-3H3,(H,17,21)
InChIKeyRLMFJSVBEGKGEW-UHFFFAOYSA-N
XLogP2.03
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-2-methoxy-N-propan-2-ylbenzamide
CID 70318142
propan-2-yl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylpropanoate
CID 119809764
2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 56826346
ethyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylpropanoate;hydrochloride
CID 119789268
4-amino-5-chloro-N-[2-(dimethylamino)-4-methylpentyl]-2-methoxybenzamide;dihydrochloride
CID 119841843
4-amino-5-chloro-N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-2-methoxybenzamide
CID 119821115
4-amino-5-chloro-2-methoxy-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide
CID 119734148
4-amino-5-chloro-2-methoxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119730378
4-amino-5-chloro-2-methoxy-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 119731680
4-amino-5-chloro-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 122080226
4-amino-5-chloro-2-methoxy-N-(3-methylpentan-2-yl)benzamide
CID 119744569
4-amino-5-chloro-2-methoxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 119790756

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide (CID 119878835) is 4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NCc1nncn1C(C)C.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is RLMFJSVBEGKGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O2/c1-8(2)20-7-18-19-13(20)6-17-14(21)9-4-10(15)11(16)5-12(9)22-3/h4-5,7-8H,6,16H2,1-3H3,(H,17,21).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 323.78 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 119878835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).