7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C16H22N4O — CID 74416993

IUPAC7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)c1nnc2n1CCN(CC=Cc1ccco1)CC2
InChIInChI=1S/C16H22N4O/c1-13(2)16-18-17-15-7-9-19(10-11-20(15)16)8-3-5-14-6-4-12-21-14/h3-6,12-13H,7-11H2,1-2H3
InChIKeyFDZLERSUDNWEFB-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.57
Rot. Bonds4

About 7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 74416993) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID74416993
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)c1nnc2n1CCN(CC=Cc1ccco1)CC2
InChIInChI=1S/C16H22N4O/c1-13(2)16-18-17-15-7-9-19(10-11-20(15)16)8-3-5-14-6-4-12-21-14/h3-6,12-13H,7-11H2,1-2H3
InChIKeyFDZLERSUDNWEFB-UHFFFAOYSA-N
XLogP2.57
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[7-[3-(furan-2-yl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 75099150
(3S)-N-[[7-[(E)-3-(furan-2-yl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42457198
7-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 25295315
N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide
CID 42212230
N-[1-[7-[3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 75100367
3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 30877176
3-phenyl-N-[1-[7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45211332
N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide
CID 45252287
7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42367633
N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42451725
N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 25296487
N-[1-[7-[3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 74417278

Frequently Asked Questions

What is the IUPAC name of 7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 74416993) is 7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC(C)c1nnc2n1CCN(CC=Cc1ccco1)CC2.
What is the InChIKey of 7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is FDZLERSUDNWEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-13(2)16-18-17-15-7-9-19(10-11-20(15)16)8-3-5-14-6-4-12-21-14/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 286.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(furan-2-yl)prop-2-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 74416993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).