1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide

C14H18ClIN6O — CID 119117958

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2nnc3n2CCC3)cc1Cl.I
InChIInChI=1S/C14H17ClN6O.HI/c1-22-11-5-4-9(7-10(11)15)18-14(16)17-8-13-20-19-12-3-2-6-21(12)13;/h4-5,7H,2-3,6,8H2,1H3,(H3,16,17,18);1H
InChIKeySPQRDGRBPJXZHU-UHFFFAOYSA-N
MW448.70 g/mol
LogP2.43
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide (PubChem CID 119117958) has the molecular formula C14H18ClIN6O and a molecular weight of 448.70 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
PubChem CID119117958
Molecular FormulaC14H18ClIN6O
Molecular Weight448.70 g/mol
Exact Mass448.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2nnc3n2CCC3)cc1Cl.I
InChIInChI=1S/C14H17ClN6O.HI/c1-22-11-5-4-9(7-10(11)15)18-14(16)17-8-13-20-19-12-3-2-6-21(12)13;/h4-5,7H,2-3,6,8H2,1H3,(H3,16,17,18);1H
InChIKeySPQRDGRBPJXZHU-UHFFFAOYSA-N
XLogP2.43
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.70
LogP ≤ 52.43
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'}

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Related Compounds

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119117954
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111039248
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-ethylphenyl)guanidine
CID 119117949
1-(3-chloro-4-methoxyphenyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111087741
2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 120762645
3-chloro-4-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566161
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111036561
1-(3,5-dimethylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111031890
1-(2,5-diethoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine
CID 111039279
1-(3-phenoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111599275
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide (CID 119117958) is 1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2nnc3n2CCC3)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is SPQRDGRBPJXZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O.HI/c1-22-11-5-4-9(7-10(11)15)18-14(16)17-8-13-20-19-12-3-2-6-21(12)13;/h4-5,7H,2-3,6,8H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 448.70 g/mol, XLogP of 2.43, 4 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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119117958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).