5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide

C18H14N4O2S — CID 58271106

IUPAC5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide
SMILESO=C(NCc1cccs1)n1nnc2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C18H14N4O2S/c23-18(19-12-15-7-4-10-25-15)22-17-9-8-14(11-16(17)20-21-22)24-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,23)
InChIKeyCTRXLMXCTVNNJW-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.04
Rot. Bonds4

About 5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide

5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide (PubChem CID 58271106) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide.

Molecular Properties

Compound Name5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide
PubChem CID58271106
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide
SMILESO=C(NCc1cccs1)n1nnc2cc(Oc3ccccc3)ccc21
InChIInChI=1S/C18H14N4O2S/c23-18(19-12-15-7-4-10-25-15)22-17-9-8-14(11-16(17)20-21-22)24-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,23)
InChIKeyCTRXLMXCTVNNJW-UHFFFAOYSA-N
XLogP4.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)benzotriazole-1-carboxamide
CID 58271176
1-[2-amino-5-(4-methylphenoxy)phenyl]-3-(thiophen-2-ylmethyl)urea
CID 143443839
2-phenoxy-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 35138227
6-(4-cyanophenoxy)-N-(thiophen-2-ylmethyl)quinoline-2-carboxamide
CID 118273540
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 26338271
(4-phenoxythiophen-2-yl)methylurea
CID 67835254
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 20791547
1-methyl-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)urea
CID 134056756
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid
CID 9323674
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132

Frequently Asked Questions

What is the IUPAC name of 5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide?
The IUPAC name of 5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide (CID 58271106) is 5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide.
What is the SMILES notation for 5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide?
The canonical SMILES for 5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide is O=C(NCc1cccs1)n1nnc2cc(Oc3ccccc3)ccc21.
What is the InChIKey of 5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide?
The InChIKey is CTRXLMXCTVNNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c23-18(19-12-15-7-4-10-25-15)22-17-9-8-14(11-16(17)20-21-22)24-13-5-2-1-3-6-13/h1-11H,12H2,(H,19,23).
What are the key properties of 5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide?
5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide has a molecular weight of 350.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenoxy-N-(thiophen-2-ylmethyl)benzotriazole-1-carboxamide is sourced from PubChem (CID 58271106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).