N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine

C7H10N4O2S — CID 167189742

IUPACN-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine
SMILESC=Nc1nn(S(C)(=O)=O)nc1/C=C\C
InChIInChI=1S/C7H10N4O2S/c1-4-5-6-7(8-2)10-11(9-6)14(3,12)13/h4-5H,2H2,1,3H3/b5-4-
InChIKeyMTINRKONMBZVAZ-PLNGDYQASA-N
MW214.25 g/mol
LogP0.45
Rot. Bonds3

About N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine

N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine (PubChem CID 167189742) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine.

Molecular Properties

Compound NameN-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine
PubChem CID167189742
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC NameN-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine
SMILESC=Nc1nn(S(C)(=O)=O)nc1/C=C\C
InChIInChI=1S/C7H10N4O2S/c1-4-5-6-7(8-2)10-11(9-6)14(3,12)13/h4-5H,2H2,1,3H3/b5-4-
InChIKeyMTINRKONMBZVAZ-PLNGDYQASA-N
XLogP0.45
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine?
The IUPAC name of N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine (CID 167189742) is N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine.
What is the SMILES notation for N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine?
The canonical SMILES for N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine is C=Nc1nn(S(C)(=O)=O)nc1/C=C\C.
What is the InChIKey of N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine?
The InChIKey is MTINRKONMBZVAZ-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-4-5-6-7(8-2)10-11(9-6)14(3,12)13/h4-5H,2H2,1,3H3/b5-4-.
What are the key properties of N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine?
N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine has a molecular weight of 214.25 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methylsulfonyl-5-[(Z)-prop-1-enyl]triazol-4-yl]methanimine is sourced from PubChem (CID 167189742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).