N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

C16H27N5O — CID 42167106

IUPACN-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nnc2n1CCN(CC1CCCCC1)CC2
InChIInChI=1S/C16H27N5O/c1-13(22)17-11-16-19-18-15-7-8-20(9-10-21(15)16)12-14-5-3-2-4-6-14/h14H,2-12H2,1H3,(H,17,22)
InChIKeyDFKSFLAAXNUNAM-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.35
Rot. Bonds4

About N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (PubChem CID 42167106) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
PubChem CID42167106
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC NameN-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nnc2n1CCN(CC1CCCCC1)CC2
InChIInChI=1S/C16H27N5O/c1-13(22)17-11-16-19-18-15-7-8-20(9-10-21(15)16)12-14-5-3-2-4-6-14/h14H,2-12H2,1H3,(H,17,22)
InChIKeyDFKSFLAAXNUNAM-UHFFFAOYSA-N
XLogP1.35
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The IUPAC name of N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (CID 42167106) is N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is CC(=O)NCc1nnc2n1CCN(CC1CCCCC1)CC2.
What is the InChIKey of N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The InChIKey is DFKSFLAAXNUNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-13(22)17-11-16-19-18-15-7-8-20(9-10-21(15)16)12-14-5-3-2-4-6-14/h14H,2-12H2,1H3,(H,17,22).
What are the key properties of N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide has a molecular weight of 305.43 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is sourced from PubChem (CID 42167106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).