N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide

C15H20ClN5O3 — CID 19762991

IUPACN-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCC(COc1ccc(Cl)cc1)NC(=O)n1nc(N(C)C)n(C)c1=O
InChIInChI=1S/C15H20ClN5O3/c1-10(9-24-12-7-5-11(16)6-8-12)17-14(22)21-15(23)20(4)13(18-21)19(2)3/h5-8,10H,9H2,1-4H3,(H,17,22)
InChIKeyQCSGUDLMDNIOED-UHFFFAOYSA-N
MW353.81 g/mol
LogP1.33
Rot. Bonds5

About N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide

N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide (PubChem CID 19762991) has the molecular formula C15H20ClN5O3 and a molecular weight of 353.81 g/mol. Its IUPAC name is N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide
PubChem CID19762991
Molecular FormulaC15H20ClN5O3
Molecular Weight353.81 g/mol
Exact Mass353.13
IUPAC NameN-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide
SMILESCC(COc1ccc(Cl)cc1)NC(=O)n1nc(N(C)C)n(C)c1=O
InChIInChI=1S/C15H20ClN5O3/c1-10(9-24-12-7-5-11(16)6-8-12)17-14(22)21-15(23)20(4)13(18-21)19(2)3/h5-8,10H,9H2,1-4H3,(H,17,22)
InChIKeyQCSGUDLMDNIOED-UHFFFAOYSA-N
XLogP1.33
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
The IUPAC name of N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide (CID 19762991) is N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide is CC(COc1ccc(Cl)cc1)NC(=O)n1nc(N(C)C)n(C)c1=O.
What is the InChIKey of N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
The InChIKey is QCSGUDLMDNIOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O3/c1-10(9-24-12-7-5-11(16)6-8-12)17-14(22)21-15(23)20(4)13(18-21)19(2)3/h5-8,10H,9H2,1-4H3,(H,17,22).
What are the key properties of N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide?
N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide has a molecular weight of 353.81 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenoxy)propan-2-yl]-3-(dimethylamino)-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 19762991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).