1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide

C12H23IN6 — CID 119129801

IUPAC1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCc1nnc(C/N=C(\NC(C)C)NC2CC2)n1C.I
InChIInChI=1S/C12H22N6.HI/c1-8(2)14-12(15-10-5-6-10)13-7-11-17-16-9(3)18(11)4;/h8,10H,5-7H2,1-4H3,(H2,13,14,15);1H
InChIKeyAPMVYLFBXHOVEZ-UHFFFAOYSA-N
MW378.26 g/mol
LogP1.35
Rot. Bonds4

About 1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide

1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 119129801) has the molecular formula C12H23IN6 and a molecular weight of 378.26 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID119129801
Molecular FormulaC12H23IN6
Molecular Weight378.26 g/mol
Exact Mass378.10
IUPAC Name1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCc1nnc(C/N=C(\NC(C)C)NC2CC2)n1C.I
InChIInChI=1S/C12H22N6.HI/c1-8(2)14-12(15-10-5-6-10)13-7-11-17-16-9(3)18(11)4;/h8,10H,5-7H2,1-4H3,(H2,13,14,15);1H
InChIKeyAPMVYLFBXHOVEZ-UHFFFAOYSA-N
XLogP1.35
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(6-methylheptan-2-yl)guanidine
CID 111173267
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212866
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318836
1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 119133301
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 111491774
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111495548
1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948745
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111710536
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide (CID 119129801) is 1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide is Cc1nnc(C/N=C(\NC(C)C)NC2CC2)n1C.I.
What is the InChIKey of 1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is APMVYLFBXHOVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6.HI/c1-8(2)14-12(15-10-5-6-10)13-7-11-17-16-9(3)18(11)4;/h8,10H,5-7H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 378.26 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 119129801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).