1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

C17H18ClIN6O — CID 111071830

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(-n3cncn3)cc2)cc1Cl.I
InChIInChI=1S/C17H17ClN6O.HI/c1-25-16-7-4-13(8-15(16)18)23-17(19)21-9-12-2-5-14(6-3-12)24-11-20-10-22-24;/h2-8,10-11H,9H2,1H3,(H3,19,21,23);1H
InChIKeyNNCVKTYJQPETSP-UHFFFAOYSA-N
MW484.73 g/mol
LogP3.47
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111071830) has the molecular formula C17H18ClIN6O and a molecular weight of 484.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111071830
Molecular FormulaC17H18ClIN6O
Molecular Weight484.73 g/mol
Exact Mass484.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(-n3cncn3)cc2)cc1Cl.I
InChIInChI=1S/C17H17ClN6O.HI/c1-25-16-7-4-13(8-15(16)18)23-17(19)21-9-12-2-5-14(6-3-12)24-11-20-10-22-24;/h2-8,10-11H,9H2,1H3,(H3,19,21,23);1H
InChIKeyNNCVKTYJQPETSP-UHFFFAOYSA-N
XLogP3.47
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.73
LogP ≤ 53.47
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063369
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816782
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111071811
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111036561
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048438
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033549

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111071830) is 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(-n3cncn3)cc2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NNCVKTYJQPETSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O.HI/c1-25-16-7-4-13(8-15(16)18)23-17(19)21-9-12-2-5-14(6-3-12)24-11-20-10-22-24;/h2-8,10-11H,9H2,1H3,(H3,19,21,23);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 484.73 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111071830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).