7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine

C13H16ClN5 — CID 136552606

IUPAC7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESCn1nnc(CN2CCCCc3cc(Cl)ccc32)n1
InChIInChI=1S/C13H16ClN5/c1-18-16-13(15-17-18)9-19-7-3-2-4-10-8-11(14)5-6-12(10)19/h5-6,8H,2-4,7,9H2,1H3
InChIKeyIEBPCVVPYIGDPH-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.21
Rot. Bonds2

About 7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine

7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 136552606) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID136552606
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESCn1nnc(CN2CCCCc3cc(Cl)ccc32)n1
InChIInChI=1S/C13H16ClN5/c1-18-16-13(15-17-18)9-19-7-3-2-4-10-8-11(14)5-6-12(10)19/h5-6,8H,2-4,7,9H2,1H3
InChIKeyIEBPCVVPYIGDPH-UHFFFAOYSA-N
XLogP2.21
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine (CID 136552606) is 7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine is Cn1nnc(CN2CCCCc3cc(Cl)ccc32)n1.
What is the InChIKey of 7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is IEBPCVVPYIGDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-18-16-13(15-17-18)9-19-7-3-2-4-10-8-11(14)5-6-12(10)19/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of 7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 277.76 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(2-methyltetrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 136552606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).