2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine

C15H21ClN6O — CID 120762645

IUPAC2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ncnn2C(C)(C)C)cc1Cl
InChIInChI=1S/C15H21ClN6O/c1-15(2,3)22-13(19-9-20-22)8-18-14(17)21-10-5-6-12(23-4)11(16)7-10/h5-7,9H,8H2,1-4H3,(H3,17,18,21)
InChIKeyHNWLKNOGLWZLMF-UHFFFAOYSA-N
MW336.83 g/mol
LogP2.62
Rot. Bonds4

About 2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine

2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine (PubChem CID 120762645) has the molecular formula C15H21ClN6O and a molecular weight of 336.83 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
PubChem CID120762645
Molecular FormulaC15H21ClN6O
Molecular Weight336.83 g/mol
Exact Mass336.15
IUPAC Name2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ncnn2C(C)(C)C)cc1Cl
InChIInChI=1S/C15H21ClN6O/c1-15(2,3)22-13(19-9-20-22)8-18-14(17)21-10-5-6-12(23-4)11(16)7-10/h5-7,9H,8H2,1-4H3,(H3,17,18,21)
InChIKeyHNWLKNOGLWZLMF-UHFFFAOYSA-N
XLogP2.62
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
CID 119117958
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
CID 122098121
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111071830
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
CID 111039356
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063369
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
The IUPAC name of 2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine (CID 120762645) is 2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/Cc2ncnn2C(C)(C)C)cc1Cl.
What is the InChIKey of 2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
The InChIKey is HNWLKNOGLWZLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6O/c1-15(2,3)22-13(19-9-20-22)8-18-14(17)21-10-5-6-12(23-4)11(16)7-10/h5-7,9H,8H2,1-4H3,(H3,17,18,21).
What are the key properties of 2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine has a molecular weight of 336.83 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine is sourced from PubChem (CID 120762645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).