(5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C15H19N5O — CID 115311107

IUPAC(5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCCCc1nc(C(=O)N2CCCNc3ccccc32)n[nH]1
InChIInChI=1S/C15H19N5O/c1-2-6-13-17-14(19-18-13)15(21)20-10-5-9-16-11-7-3-4-8-12(11)20/h3-4,7-8,16H,2,5-6,9-10H2,1H3,(H,17,18,19)
InChIKeyAUEDDPDHFOWMJA-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.22
Rot. Bonds3

About (5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

(5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 115311107) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is (5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID115311107
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name(5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCCCc1nc(C(=O)N2CCCNc3ccccc32)n[nH]1
InChIInChI=1S/C15H19N5O/c1-2-6-13-17-14(19-18-13)15(21)20-10-5-9-16-11-7-3-4-8-12(11)20/h3-4,7-8,16H,2,5-6,9-10H2,1H3,(H,17,18,19)
InChIKeyAUEDDPDHFOWMJA-UHFFFAOYSA-N
XLogP2.22
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylthiadiazol-5-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311120
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311250
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089
(5-methyl-1,2-oxazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311248
6-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)-1H-pyridin-2-one
CID 104772907
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 66128403
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone
CID 113284123

Frequently Asked Questions

What is the IUPAC name of (5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 115311107) is (5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is CCCc1nc(C(=O)N2CCCNc3ccccc32)n[nH]1.
What is the InChIKey of (5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is AUEDDPDHFOWMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-2-6-13-17-14(19-18-13)15(21)20-10-5-9-16-11-7-3-4-8-12(11)20/h3-4,7-8,16H,2,5-6,9-10H2,1H3,(H,17,18,19).
What are the key properties of (5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 285.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propyl-1H-1,2,4-triazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 115311107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).