2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H27IN6OS — CID 109385772

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCc1nnc(C/N=C(\NCc2cccs2)N(C)CC2CCOC2)n1C.I
InChIInChI=1S/C17H26N6OS.HI/c1-13-20-21-16(23(13)3)10-19-17(18-9-15-5-4-8-25-15)22(2)11-14-6-7-24-12-14;/h4-5,8,14H,6-7,9-12H2,1-3H3,(H,18,19);1H
InChIKeyCTAICJZYQFTPAN-UHFFFAOYSA-N
MW490.42 g/mol
LogP2.42
Rot. Bonds6

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 109385772) has the molecular formula C17H27IN6OS and a molecular weight of 490.42 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID109385772
Molecular FormulaC17H27IN6OS
Molecular Weight490.42 g/mol
Exact Mass490.10
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCc1nnc(C/N=C(\NCc2cccs2)N(C)CC2CCOC2)n1C.I
InChIInChI=1S/C17H26N6OS.HI/c1-13-20-21-16(23(13)3)10-19-17(18-9-15-5-4-8-25-15)22(2)11-14-6-7-24-12-14;/h4-5,8,14H,6-7,9-12H2,1-3H3,(H,18,19);1H
InChIKeyCTAICJZYQFTPAN-UHFFFAOYSA-N
XLogP2.42
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383696
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110951004
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119116589
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 109386983
2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364010
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109382782
1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111946723
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111346372
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 111153871
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119116095
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutan-2-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111001401

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 109385772) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is Cc1nnc(C/N=C(\NCc2cccs2)N(C)CC2CCOC2)n1C.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CTAICJZYQFTPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS.HI/c1-13-20-21-16(23(13)3)10-19-17(18-9-15-5-4-8-25-15)22(2)11-14-6-7-24-12-14;/h4-5,8,14H,6-7,9-12H2,1-3H3,(H,18,19);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 490.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).