2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide

C11H19N5OS — CID 65493408

IUPAC2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CSc2n[nH]c(=O)n2CCC)CC1
InChIInChI=1S/C11H19N5OS/c1-2-5-16-9(17)14-15-10(16)18-7-11(3-4-11)6-8(12)13/h2-7H2,1H3,(H3,12,13)(H,14,17)
InChIKeyZNHBYDMCVWOSFL-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.18
Rot. Bonds7

About 2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide

2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide (PubChem CID 65493408) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound Name2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide
PubChem CID65493408
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide
SMILES[H]/N=C(\N)CC1(CSc2n[nH]c(=O)n2CCC)CC1
InChIInChI=1S/C11H19N5OS/c1-2-5-16-9(17)14-15-10(16)18-7-11(3-4-11)6-8(12)13/h2-7H2,1H3,(H3,12,13)(H,14,17)
InChIKeyZNHBYDMCVWOSFL-UHFFFAOYSA-N
XLogP1.18
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.18
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'}

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Related Compounds

3-[(1-hydroxycyclopentyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 65212005
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62884633
3-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 65004391
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 62884113
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62882877
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
N'-hydroxy-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 76975727
2-[1-(ethylsulfanylmethyl)cyclopropyl]ethanimidamide
CID 65494849
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide?
The IUPAC name of 2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide (CID 65493408) is 2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for 2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide?
The canonical SMILES for 2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide is [H]/N=C(\N)CC1(CSc2n[nH]c(=O)n2CCC)CC1.
What is the InChIKey of 2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide?
The InChIKey is ZNHBYDMCVWOSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-2-5-16-9(17)14-15-10(16)18-7-11(3-4-11)6-8(12)13/h2-7H2,1H3,(H3,12,13)(H,14,17).
What are the key properties of 2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide?
2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide has a molecular weight of 269.37 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 65493408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).