N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide

C15H20ClN5O — CID 126815663

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide
SMILESCC(C)CCn1cc(C(=O)N[C@@H](C)c2ccc(Cl)cn2)nn1
InChIInChI=1S/C15H20ClN5O/c1-10(2)6-7-21-9-14(19-20-21)15(22)18-11(3)13-5-4-12(16)8-17-13/h4-5,8-11H,6-7H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyPIFOOXYBAFJDMX-NSHDSACASA-N
MW321.81 g/mol
LogP2.86
Rot. Bonds6

About N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide

N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide (PubChem CID 126815663) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide
PubChem CID126815663
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide
SMILESCC(C)CCn1cc(C(=O)N[C@@H](C)c2ccc(Cl)cn2)nn1
InChIInChI=1S/C15H20ClN5O/c1-10(2)6-7-21-9-14(19-20-21)15(22)18-11(3)13-5-4-12(16)8-17-13/h4-5,8-11H,6-7H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyPIFOOXYBAFJDMX-NSHDSACASA-N
XLogP2.86
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide (CID 126815663) is N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide is CC(C)CCn1cc(C(=O)N[C@@H](C)c2ccc(Cl)cn2)nn1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide?
The InChIKey is PIFOOXYBAFJDMX-NSHDSACASA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-10(2)6-7-21-9-14(19-20-21)15(22)18-11(3)13-5-4-12(16)8-17-13/h4-5,8-11H,6-7H2,1-3H3,(H,18,22)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide?
N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide has a molecular weight of 321.81 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-1-(3-methylbutyl)triazole-4-carboxamide is sourced from PubChem (CID 126815663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).