N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide

C23H17N5O — CID 166336605

IUPACN-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)Nc3ccc(-n4nnc5ccccc54)cc3)ccc2cn1
InChIInChI=1S/C23H17N5O/c1-15-12-18-13-16(6-7-17(18)14-24-15)23(29)25-19-8-10-20(11-9-19)28-22-5-3-2-4-21(22)26-27-28/h2-14H,1H3,(H,25,29)
InChIKeyPBWPTIVOYKDZGA-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.53
Rot. Bonds3

About N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide

N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide (PubChem CID 166336605) has the molecular formula C23H17N5O and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide
PubChem CID166336605
Molecular FormulaC23H17N5O
Molecular Weight379.42 g/mol
Exact Mass379.14
IUPAC NameN-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)Nc3ccc(-n4nnc5ccccc54)cc3)ccc2cn1
InChIInChI=1S/C23H17N5O/c1-15-12-18-13-16(6-7-17(18)14-24-15)23(29)25-19-8-10-20(11-9-19)28-22-5-3-2-4-21(22)26-27-28/h2-14H,1H3,(H,25,29)
InChIKeyPBWPTIVOYKDZGA-UHFFFAOYSA-N
XLogP4.53
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone
CID 155516115
3-methyl-N-(4-methylphenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067645
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea
CID 167981173
4-(3,5-dimethylpyrazol-1-yl)-N-naphthalen-2-ylbenzamide
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2-N-phenylnaphthalene-2,6-dicarboxamide
CID 57399617
N-(4-ethoxyphenyl)-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067502
N-[4-(5-methyl-4-phenyltriazol-1-yl)phenyl]benzamide
CID 13162137
1-(4-methylphenyl)benzotriazole-5-carboxamide
CID 100957312
3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide
CID 78985131
N-(4-bromophenyl)-4-(5-methyltriazol-1-yl)benzamide
CID 16648820
N-[4-[6-(trifluoromethyl)benzotriazol-1-yl]phenyl]acetamide
CID 86252735

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide?
The IUPAC name of N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide (CID 166336605) is N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide.
What is the SMILES notation for N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide?
The canonical SMILES for N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide is Cc1cc2cc(C(=O)Nc3ccc(-n4nnc5ccccc54)cc3)ccc2cn1.
What is the InChIKey of N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide?
The InChIKey is PBWPTIVOYKDZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O/c1-15-12-18-13-16(6-7-17(18)14-24-15)23(29)25-19-8-10-20(11-9-19)28-22-5-3-2-4-21(22)26-27-28/h2-14H,1H3,(H,25,29).
What are the key properties of N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide?
N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzotriazol-1-yl)phenyl]-3-methylisoquinoline-6-carboxamide is sourced from PubChem (CID 166336605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).