N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide

C14H18N6S — CID 111066056

IUPACN'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1nncn1-c1ccccc1)N1CCSCC1
InChIInChI=1S/C14H18N6S/c15-14(19-6-8-21-9-7-19)16-10-13-18-17-11-20(13)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H2,15,16)
InChIKeyJSAQCDMVTZAFOH-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.13
Rot. Bonds3

About N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide

N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 111066056) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
PubChem CID111066056
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC NameN'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\Cc1nncn1-c1ccccc1)N1CCSCC1
InChIInChI=1S/C14H18N6S/c15-14(19-6-8-21-9-7-19)16-10-13-18-17-11-20(13)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H2,15,16)
InChIKeyJSAQCDMVTZAFOH-UHFFFAOYSA-N
XLogP1.13
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111066058
tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111066049
2-methyl-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661279
N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 111031690
1-(2-phenylethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065992
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
ethyl 4-[[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111066036
N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]thiomorpholine-4-carboximidamide
CID 111822214
(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 71779094
1-(6-methylheptan-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066010
N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119117813
1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065997

Frequently Asked Questions

What is the IUPAC name of N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide (CID 111066056) is N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide is N/C(=N\Cc1nncn1-c1ccccc1)N1CCSCC1.
What is the InChIKey of N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is JSAQCDMVTZAFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c15-14(19-6-8-21-9-7-19)16-10-13-18-17-11-20(13)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H2,15,16).
What are the key properties of N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide?
N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 302.41 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111066056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).