N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide

C19H27N5O2 — CID 166374165

IUPACN-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide
SMILESCCC(C)c1ccc(C(=O)N(C)C(C)CCNC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C19H27N5O2/c1-5-13(2)15-6-8-16(9-7-15)19(26)24(4)14(3)10-11-20-18(25)17-12-21-23-22-17/h6-9,12-14H,5,10-11H2,1-4H3,(H,20,25)(H,21,22,23)
InChIKeyKCKRAHSLNZFYDN-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.60
Rot. Bonds8

About N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide

N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide (PubChem CID 166374165) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide
PubChem CID166374165
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC NameN-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide
SMILESCCC(C)c1ccc(C(=O)N(C)C(C)CCNC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C19H27N5O2/c1-5-13(2)15-6-8-16(9-7-15)19(26)24(4)14(3)10-11-20-18(25)17-12-21-23-22-17/h6-9,12-14H,5,10-11H2,1-4H3,(H,20,25)(H,21,22,23)
InChIKeyKCKRAHSLNZFYDN-UHFFFAOYSA-N
XLogP2.60
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide (CID 166374165) is N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide is CCC(C)c1ccc(C(=O)N(C)C(C)CCNC(=O)c2cn[nH]n2)cc1.
What is the InChIKey of N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide?
The InChIKey is KCKRAHSLNZFYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-5-13(2)15-6-8-16(9-7-15)19(26)24(4)14(3)10-11-20-18(25)17-12-21-23-22-17/h6-9,12-14H,5,10-11H2,1-4H3,(H,20,25)(H,21,22,23).
What are the key properties of N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide?
N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-butan-2-ylbenzoyl)-methylamino]butyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 166374165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).