N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide

C16H18N4OS — CID 46984810

IUPACN-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide
SMILESCCC(C)N(Cc1ccsc1)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H18N4OS/c1-3-11(2)20(9-12-6-7-22-10-12)16(21)13-4-5-14-15(8-13)18-19-17-14/h4-8,10-11H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyYTFUAOWRKVVGEI-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.46
Rot. Bonds5

About N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide

N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide (PubChem CID 46984810) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide
PubChem CID46984810
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC NameN-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide
SMILESCCC(C)N(Cc1ccsc1)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H18N4OS/c1-3-11(2)20(9-12-6-7-22-10-12)16(21)13-4-5-14-15(8-13)18-19-17-14/h4-8,10-11H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyYTFUAOWRKVVGEI-UHFFFAOYSA-N
XLogP3.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide (CID 46984810) is N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide is CCC(C)N(Cc1ccsc1)C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide?
The InChIKey is YTFUAOWRKVVGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-3-11(2)20(9-12-6-7-22-10-12)16(21)13-4-5-14-15(8-13)18-19-17-14/h4-8,10-11H,3,9H2,1-2H3,(H,17,18,19).
What are the key properties of N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide?
N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-(thiophen-3-ylmethyl)-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 46984810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).