4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide

C11H19N5OS — CID 65251417

IUPAC4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H19N5OS/c1-11(2,8(12)13)5-6-18-10-15-14-9(17)16(10)7-3-4-7/h7H,3-6H2,1-2H3,(H3,12,13)(H,14,17)
InChIKeySYVRWPCTOVPQMI-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.35
Rot. Bonds6

About 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide (PubChem CID 65251417) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide
PubChem CID65251417
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H19N5OS/c1-11(2,8(12)13)5-6-18-10-15-14-9(17)16(10)7-3-4-7/h7H,3-6H2,1-2H3,(H3,12,13)(H,14,17)
InChIKeySYVRWPCTOVPQMI-UHFFFAOYSA-N
XLogP1.35
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate
CID 62884515
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 62884111
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064232
6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid
CID 106714487
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide
CID 103371445
3-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 114228909
3-[3-(tert-butylamino)propylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882553
2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62884686
4-cyclopropyl-3-[3-(ethylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64633947
ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)propanoate
CID 62884163
3-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 65016544
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883531

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide (CID 65251417) is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide is [H]/N=C(\N)C(C)(C)CCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide?
The InChIKey is SYVRWPCTOVPQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-11(2,8(12)13)5-6-18-10-15-14-9(17)16(10)7-3-4-7/h7H,3-6H2,1-2H3,(H3,12,13)(H,14,17).
What are the key properties of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide?
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide has a molecular weight of 269.37 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylbutanimidamide is sourced from PubChem (CID 65251417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).