3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide

C11H13N5S — CID 62779768

IUPAC3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide
SMILES[H]/N=C(\N)CC(Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H13N5S/c12-10(13)6-9(8-4-2-1-3-5-8)17-11-14-7-15-16-11/h1-5,7,9H,6H2,(H3,12,13)(H,14,15,16)
InChIKeyNBCKKGDOQWVJOW-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.96
Rot. Bonds5

About 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide

3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide (PubChem CID 62779768) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide.

Molecular Properties

Compound Name3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide
PubChem CID62779768
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide
SMILES[H]/N=C(\N)CC(Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H13N5S/c12-10(13)6-9(8-4-2-1-3-5-8)17-11-14-7-15-16-11/h1-5,7,9H,6H2,(H3,12,13)(H,14,15,16)
InChIKeyNBCKKGDOQWVJOW-UHFFFAOYSA-N
XLogP1.96
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.96
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'}

Analyze 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-3-pyrazin-2-ylsulfanylpropanimidamide
CID 63380854
(3R)-3-(4-chlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 713272
N-(benzylideneamino)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 23248632
3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
CID 62779770
ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 720627
3-(1-methylpyrazol-4-yl)sulfanyl-3-phenylpropanimidamide
CID 62780267
3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide
CID 62778782
3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
CID 62779114
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-3-phenylpropanimidamide
CID 107786058
3-phenylbutanimidamide;hydrochloride
CID 69158161
(R)-phenyl(1H-1,2,4-triazol-5-yl)methanol
CID 40540193
2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 55017982

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide?
The IUPAC name of 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide (CID 62779768) is 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide.
What is the SMILES notation for 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide?
The canonical SMILES for 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide is [H]/N=C(\N)CC(Sc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide?
The InChIKey is NBCKKGDOQWVJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c12-10(13)6-9(8-4-2-1-3-5-8)17-11-14-7-15-16-11/h1-5,7,9H,6H2,(H3,12,13)(H,14,15,16).
What are the key properties of 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide?
3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide has a molecular weight of 247.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide is sourced from PubChem (CID 62779768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).