2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine

C19H24FN7 — CID 111887875

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C19H24FN7/c1-4-8-21-19(24-12-18-26-25-13(2)27(18)3)22-9-7-14-11-23-17-10-15(20)5-6-16(14)17/h4-6,10-11,23H,1,7-9,12H2,2-3H3,(H2,21,22,24)
InChIKeyXBPMQVKXGWVNSR-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.21
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine (PubChem CID 111887875) has the molecular formula C19H24FN7 and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
PubChem CID111887875
Molecular FormulaC19H24FN7
Molecular Weight369.45 g/mol
Exact Mass369.21
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C19H24FN7/c1-4-8-21-19(24-12-18-26-25-13(2)27(18)3)22-9-7-14-11-23-17-10-15(20)5-6-16(14)17/h4-6,10-11,23H,1,7-9,12H2,2-3H3,(H2,21,22,24)
InChIKeyXBPMQVKXGWVNSR-UHFFFAOYSA-N
XLogP2.21
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.21
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111394972
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111973400
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111338966
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111888976
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine
CID 111388416
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-prop-2-enylguanidine
CID 111233363
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111888232
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111246455
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111840953
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111343902
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111888828
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111888995

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine (CID 111887875) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1nnc(C)n1C)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is XBPMQVKXGWVNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7/c1-4-8-21-19(24-12-18-26-25-13(2)27(18)3)22-9-7-14-11-23-17-10-15(20)5-6-16(14)17/h4-6,10-11,23H,1,7-9,12H2,2-3H3,(H2,21,22,24).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 369.45 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111887875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).