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

C8H13N5O2S — CID 76975693

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
SMILESCC(Sc1n[nH]c(=O)n1C1CC1)C(N)=NO
InChIInChI=1S/C8H13N5O2S/c1-4(6(9)12-15)16-8-11-10-7(14)13(8)5-2-3-5/h4-5,15H,2-3H2,1H3,(H2,9,12)(H,10,14)
InChIKeyHJMQIDNRUXSTDQ-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.13
Rot. Bonds4

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

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide (PubChem CID 76975693) has the molecular formula C8H13N5O2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
PubChem CID76975693
Molecular FormulaC8H13N5O2S
Molecular Weight243.29 g/mol
Exact Mass243.08
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
SMILESCC(Sc1n[nH]c(=O)n1C1CC1)C(N)=NO
InChIInChI=1S/C8H13N5O2S/c1-4(6(9)12-15)16-8-11-10-7(14)13(8)5-2-3-5/h4-5,15H,2-3H2,1H3,(H2,9,12)(H,10,14)
InChIKeyHJMQIDNRUXSTDQ-UHFFFAOYSA-N
XLogP0.13
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.13
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
CID 76976872
3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889948
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 17416630
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 62884219
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064232
2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 76975714
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8889951
4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905115
N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 40749440
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8889934
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 9347127
ethyl 2-amino-3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882223

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide (CID 76975693) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide is CC(Sc1n[nH]c(=O)n1C1CC1)C(N)=NO.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide?
The InChIKey is HJMQIDNRUXSTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2S/c1-4(6(9)12-15)16-8-11-10-7(14)13(8)5-2-3-5/h4-5,15H,2-3H2,1H3,(H2,9,12)(H,10,14).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide has a molecular weight of 243.29 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76975693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).