1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H27ClN6OS — CID 111702076

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nnc(C/N=C(\NCC(O)c2ccc(Cl)s2)NC2CCCCC2)n1C
InChIInChI=1S/C18H27ClN6OS/c1-12-23-24-17(25(12)2)11-21-18(22-13-6-4-3-5-7-13)20-10-14(26)15-8-9-16(19)27-15/h8-9,13-14,26H,3-7,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyZZEAYMVKSRZAIY-UHFFFAOYSA-N
MW410.98 g/mol
LogP2.94
Rot. Bonds6

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111702076) has the molecular formula C18H27ClN6OS and a molecular weight of 410.98 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111702076
Molecular FormulaC18H27ClN6OS
Molecular Weight410.98 g/mol
Exact Mass410.17
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nnc(C/N=C(\NCC(O)c2ccc(Cl)s2)NC2CCCCC2)n1C
InChIInChI=1S/C18H27ClN6OS/c1-12-23-24-17(25(12)2)11-21-18(22-13-6-4-3-5-7-13)20-10-14(26)15-8-9-16(19)27-15/h8-9,13-14,26H,3-7,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyZZEAYMVKSRZAIY-UHFFFAOYSA-N
XLogP2.94
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.98
LogP ≤ 52.94
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-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 111702354
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2-diphenylethyl)guanidine
CID 111357370
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 119139318
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-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111710536
1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110957869
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111841410
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603257
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 111491774
1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111608848
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine
CID 111491382

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111702076) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is Cc1nnc(C/N=C(\NCC(O)c2ccc(Cl)s2)NC2CCCCC2)n1C.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is ZZEAYMVKSRZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6OS/c1-12-23-24-17(25(12)2)11-21-18(22-13-6-4-3-5-7-13)20-10-14(26)15-8-9-16(19)27-15/h8-9,13-14,26H,3-7,10-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 410.98 g/mol, XLogP of 2.94, 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]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111702076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).