N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine

C16H21FN6O3 — CID 5210259

IUPACN-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine
SMILESCn1nc([N+](=O)[O-])nc1N(CCN1CCOCC1)Cc1ccccc1F
InChIInChI=1S/C16H21FN6O3/c1-20-16(18-15(19-20)23(24)25)22(7-6-21-8-10-26-11-9-21)12-13-4-2-3-5-14(13)17/h2-5H,6-12H2,1H3
InChIKeyMQGYERFPVDTVCH-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.20
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine

N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine (PubChem CID 5210259) has the molecular formula C16H21FN6O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine
PubChem CID5210259
Molecular FormulaC16H21FN6O3
Molecular Weight364.38 g/mol
Exact Mass364.17
IUPAC NameN-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine
SMILESCn1nc([N+](=O)[O-])nc1N(CCN1CCOCC1)Cc1ccccc1F
InChIInChI=1S/C16H21FN6O3/c1-20-16(18-15(19-20)23(24)25)22(7-6-21-8-10-26-11-9-21)12-13-4-2-3-5-14(13)17/h2-5H,6-12H2,1H3
InChIKeyMQGYERFPVDTVCH-UHFFFAOYSA-N
XLogP1.20
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine (CID 5210259) is N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine is Cn1nc([N+](=O)[O-])nc1N(CCN1CCOCC1)Cc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine?
The InChIKey is MQGYERFPVDTVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O3/c1-20-16(18-15(19-20)23(24)25)22(7-6-21-8-10-26-11-9-21)12-13-4-2-3-5-14(13)17/h2-5H,6-12H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine?
N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine has a molecular weight of 364.38 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-methyl-N-(2-morpholin-4-ylethyl)-5-nitro-1,2,4-triazol-3-amine is sourced from PubChem (CID 5210259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).