N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C13H15N5O — CID 45087001

IUPACN-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(Nc1ncn[nH]1)N1CCCCc2ccccc21
InChIInChI=1S/C13H15N5O/c19-13(16-12-14-9-15-17-12)18-8-4-3-6-10-5-1-2-7-11(10)18/h1-2,5,7,9H,3-4,6,8H2,(H2,14,15,16,17,19)
InChIKeySZRCTXUVXDVBNM-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.18
Rot. Bonds1

About N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 45087001) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID45087001
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC NameN-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESO=C(Nc1ncn[nH]1)N1CCCCc2ccccc21
InChIInChI=1S/C13H15N5O/c19-13(16-12-14-9-15-17-12)18-8-4-3-6-10-5-1-2-7-11(10)18/h1-2,5,7,9H,3-4,6,8H2,(H2,14,15,16,17,19)
InChIKeySZRCTXUVXDVBNM-UHFFFAOYSA-N
XLogP2.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
N-pyridin-3-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 166316460
N-cycloheptyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69221349
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 138054103
N-(3H-benzimidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108885802
N-cyclopropyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 113225655
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943972
N-benzoyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69369112
N-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338657
N-(1-methyl-6-oxo-3-pyridinyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69220949

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 45087001) is N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is O=C(Nc1ncn[nH]1)N1CCCCc2ccccc21.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is SZRCTXUVXDVBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c19-13(16-12-14-9-15-17-12)18-8-4-3-6-10-5-1-2-7-11(10)18/h1-2,5,7,9H,3-4,6,8H2,(H2,14,15,16,17,19).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 257.30 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 45087001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).