1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide

C15H22ClIN6OS — CID 111501862

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C15H21ClN6OS.HI/c1-2-17-15(18-8-10(23)11-5-6-12(16)24-11)19-9-14-21-20-13-4-3-7-22(13)14;/h5-6,10,23H,2-4,7-9H2,1H3,(H2,17,18,19);1H
InChIKeyBRISEYWWQUZPSG-UHFFFAOYSA-N
MW496.81 g/mol
LogP2.35
Rot. Bonds6

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111501862) has the molecular formula C15H22ClIN6OS and a molecular weight of 496.81 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
PubChem CID111501862
Molecular FormulaC15H22ClIN6OS
Molecular Weight496.81 g/mol
Exact Mass496.03
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C15H21ClN6OS.HI/c1-2-17-15(18-8-10(23)11-5-6-12(16)24-11)19-9-14-21-20-13-4-3-7-22(13)14;/h5-6,10,23H,2-4,7-9H2,1H3,(H2,17,18,19);1H
InChIKeyBRISEYWWQUZPSG-UHFFFAOYSA-N
XLogP2.35
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.81
LogP ≤ 52.35
H-Bond Donors ≤ 53
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

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119142155
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111702094
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111020449
1-[2-(4-chlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111020236
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111020206
1-[2-(4-chlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine
CID 111020237
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111020119
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111702149
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502234
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778308
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
CID 111020601
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111011138

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide (CID 111501862) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nnc2n1CCC2)NCC(O)c1ccc(Cl)s1.I.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is BRISEYWWQUZPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6OS.HI/c1-2-17-15(18-8-10(23)11-5-6-12(16)24-11)19-9-14-21-20-13-4-3-7-22(13)14;/h5-6,10,23H,2-4,7-9H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 496.81 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111501862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).