N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

C16H25N5O — CID 91920467

IUPACN-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESO=C(NC1CCCCC1)N1CCc2nnc(C3CC3)n2CC1
InChIInChI=1S/C16H25N5O/c22-16(17-13-4-2-1-3-5-13)20-9-8-14-18-19-15(12-6-7-12)21(14)11-10-20/h12-13H,1-11H2,(H,17,22)
InChIKeyPXWDZIJFMKHVGC-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.06
Rot. Bonds2

About N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (PubChem CID 91920467) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
PubChem CID91920467
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC NameN-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESO=C(NC1CCCCC1)N1CCc2nnc(C3CC3)n2CC1
InChIInChI=1S/C16H25N5O/c22-16(17-13-4-2-1-3-5-13)20-9-8-14-18-19-15(12-6-7-12)21(14)11-10-20/h12-13H,1-11H2,(H,17,22)
InChIKeyPXWDZIJFMKHVGC-UHFFFAOYSA-N
XLogP2.06
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide with MolForge

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Related Compounds

1-[3-[1-(Cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263069
N~1~-cyclohexyl-2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]tetrahydro-1(2H)-pyridinecarboxamide
CID 87052208
1-Cyclohexyl-3-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}urea
CID 91910750
N'-cyclopentyl-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
CID 91910795
1-Cyclohexyl-3-methyl-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}urea
CID 91922637
N-Cyclopentyl-3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197128
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
CID 70708628
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
CID 70745767
1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71936024
4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide
CID 49122587
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55598056
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]urea
CID 132373326

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The IUPAC name of N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (CID 91920467) is N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is O=C(NC1CCCCC1)N1CCc2nnc(C3CC3)n2CC1.
What is the InChIKey of N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The InChIKey is PXWDZIJFMKHVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c22-16(17-13-4-2-1-3-5-13)20-9-8-14-18-19-15(12-6-7-12)21(14)11-10-20/h12-13H,1-11H2,(H,17,22).
What are the key properties of N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 91920467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).