N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide

C14H23N5O — CID 71792507

IUPACN-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide
SMILESCC(C)N(CC#CCNC(=O)c1cn(C)nn1)C(C)C
InChIInChI=1S/C14H23N5O/c1-11(2)19(12(3)4)9-7-6-8-15-14(20)13-10-18(5)17-16-13/h10-12H,8-9H2,1-5H3,(H,15,20)
InChIKeyMIRLFDAQUNXOOO-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.67
Rot. Bonds5

About N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide

N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide (PubChem CID 71792507) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide
PubChem CID71792507
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC NameN-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide
SMILESCC(C)N(CC#CCNC(=O)c1cn(C)nn1)C(C)C
InChIInChI=1S/C14H23N5O/c1-11(2)19(12(3)4)9-7-6-8-15-14(20)13-10-18(5)17-16-13/h10-12H,8-9H2,1-5H3,(H,15,20)
InChIKeyMIRLFDAQUNXOOO-UHFFFAOYSA-N
XLogP0.67
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide (CID 71792507) is N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide is CC(C)N(CC#CCNC(=O)c1cn(C)nn1)C(C)C.
What is the InChIKey of N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide?
The InChIKey is MIRLFDAQUNXOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-11(2)19(12(3)4)9-7-6-8-15-14(20)13-10-18(5)17-16-13/h10-12H,8-9H2,1-5H3,(H,15,20).
What are the key properties of N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide?
N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide has a molecular weight of 277.37 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[di(propan-2-yl)amino]but-2-ynyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 71792507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).