N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide

C19H19N5O — CID 130229667

IUPACN-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccncc2)n1)C1CCCCc2ccccc21
InChIInChI=1S/C19H19N5O/c25-18(16-8-4-2-6-13-5-1-3-7-15(13)16)22-19-21-17(23-24-19)14-9-11-20-12-10-14/h1,3,5,7,9-12,16H,2,4,6,8H2,(H2,21,22,23,24,25)
InChIKeySMQXCWNZQUKBFH-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.32
Rot. Bonds3

About N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide

N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide (PubChem CID 130229667) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide.

Molecular Properties

Compound NameN-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide
PubChem CID130229667
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC NameN-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccncc2)n1)C1CCCCc2ccccc21
InChIInChI=1S/C19H19N5O/c25-18(16-8-4-2-6-13-5-1-3-7-15(13)16)22-19-21-17(23-24-19)14-9-11-20-12-10-14/h1,3,5,7,9-12,16H,2,4,6,8H2,(H2,21,22,23,24,25)
InChIKeySMQXCWNZQUKBFH-UHFFFAOYSA-N
XLogP3.32
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 95049996
N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 166581405
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 60613509
N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]cyclopentanecarboxamide
CID 9246816
pyridin-4-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 55111214
N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopentanecarboxamide
CID 51081301
N-(3-iodo-2H-indazol-5-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 86710936
N-naphthalen-1-yl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 42946726
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 79497359
N-(2-aminophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 43600014
3-pyridin-4-yl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 138005426
(1R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 51933448

Frequently Asked Questions

What is the IUPAC name of N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide?
The IUPAC name of N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide (CID 130229667) is N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide.
What is the SMILES notation for N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide?
The canonical SMILES for N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide is O=C(Nc1n[nH]c(-c2ccncc2)n1)C1CCCCc2ccccc21.
What is the InChIKey of N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide?
The InChIKey is SMQXCWNZQUKBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c25-18(16-8-4-2-6-13-5-1-3-7-15(13)16)22-19-21-17(23-24-19)14-9-11-20-12-10-14/h1,3,5,7,9-12,16H,2,4,6,8H2,(H2,21,22,23,24,25).
What are the key properties of N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide?
N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide has a molecular weight of 333.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxamide is sourced from PubChem (CID 130229667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).