1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide

C20H28ClN5O2 — CID 32716911

IUPAC1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCC(C)(C)N2C[C@H](C)O[C@@H](C)C2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN5O2/c1-13-10-25(11-14(2)28-13)20(4,5)12-22-19(27)18-23-15(3)26(24-18)17-8-6-16(21)7-9-17/h6-9,13-14H,10-12H2,1-5H3,(H,22,27)/t13-,14-/m0/s1
InChIKeyCJUJCEVZQIUCQI-KBPBESRZSA-N
MW405.93 g/mol
LogP2.85
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 32716911) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID32716911
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC Name1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCC(C)(C)N2C[C@H](C)O[C@@H](C)C2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN5O2/c1-13-10-25(11-14(2)28-13)20(4,5)12-22-19(27)18-23-15(3)26(24-18)17-8-6-16(21)7-9-17/h6-9,13-14H,10-12H2,1-5H3,(H,22,27)/t13-,14-/m0/s1
InChIKeyCJUJCEVZQIUCQI-KBPBESRZSA-N
XLogP2.85
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 32716911) is 1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCC(C)(C)N2C[C@H](C)O[C@@H](C)C2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is CJUJCEVZQIUCQI-KBPBESRZSA-N. The full InChI is InChI=1S/C20H28ClN5O2/c1-13-10-25(11-14(2)28-13)20(4,5)12-22-19(27)18-23-15(3)26(24-18)17-8-6-16(21)7-9-17/h6-9,13-14H,10-12H2,1-5H3,(H,22,27)/t13-,14-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 32716911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).