1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

C14H19ClN6OS — CID 119156239

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)NC1CCc2ncnn2C1
InChIInChI=1S/C14H19ClN6OS/c1-16-14(17-6-10(22)11-3-4-12(15)23-11)20-9-2-5-13-18-8-19-21(13)7-9/h3-4,8-10,22H,2,5-7H2,1H3,(H2,16,17,20)
InChIKeyDAGMDQRIMXQAIS-UHFFFAOYSA-N
MW354.87 g/mol
LogP1.21
Rot. Bonds4

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (PubChem CID 119156239) has the molecular formula C14H19ClN6OS and a molecular weight of 354.87 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
PubChem CID119156239
Molecular FormulaC14H19ClN6OS
Molecular Weight354.87 g/mol
Exact Mass354.10
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESC/N=C(\NCC(O)c1ccc(Cl)s1)NC1CCc2ncnn2C1
InChIInChI=1S/C14H19ClN6OS/c1-16-14(17-6-10(22)11-3-4-12(15)23-11)20-9-2-5-13-18-8-19-21(13)7-9/h3-4,8-10,22H,2,5-7H2,1H3,(H2,16,17,20)
InChIKeyDAGMDQRIMXQAIS-UHFFFAOYSA-N
XLogP1.21
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 51.21
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'}

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Related Compounds

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119152630
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 119139318
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine
CID 119156381
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine
CID 119156125
1-[2-(4-bromophenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 119153963
2-methyl-1-(naphthalen-1-ylmethyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111978331
2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine
CID 119157158
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine
CID 119142198
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
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158198
1-ethyl-2-(2-ethylbutyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111995525
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119155046

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (CID 119156239) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is C/N=C(\NCC(O)c1ccc(Cl)s1)NC1CCc2ncnn2C1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The InChIKey is DAGMDQRIMXQAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6OS/c1-16-14(17-6-10(22)11-3-4-12(15)23-11)20-9-2-5-13-18-8-19-21(13)7-9/h3-4,8-10,22H,2,5-7H2,1H3,(H2,16,17,20).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine has a molecular weight of 354.87 g/mol, XLogP of 1.21, 4 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-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is sourced from PubChem (CID 119156239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).