(2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane

C19H32N4 — CID 100615490

IUPAC(2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCn1c(CN2CCCCC[C@H]2C2CCCCC2)nnc1C1CC1
InChIInChI=1S/C19H32N4/c1-22-18(20-21-19(22)16-11-12-16)14-23-13-7-3-6-10-17(23)15-8-4-2-5-9-15/h15-17H,2-14H2,1H3/t17-/m0/s1
InChIKeyKDQDHMNTDAAJMR-KRWDZBQOSA-N
MW316.49 g/mol
LogP4.02
Rot. Bonds4

About (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane

(2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane (PubChem CID 100615490) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane
PubChem CID100615490
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name(2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESCn1c(CN2CCCCC[C@H]2C2CCCCC2)nnc1C1CC1
InChIInChI=1S/C19H32N4/c1-22-18(20-21-19(22)16-11-12-16)14-23-13-7-3-6-10-17(23)15-8-4-2-5-9-15/h15-17H,2-14H2,1H3/t17-/m0/s1
InChIKeyKDQDHMNTDAAJMR-KRWDZBQOSA-N
XLogP4.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane with MolForge

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Launch Full Analysis

Related Compounds

1-{[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane
CID 72904005
(2S)-2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 124735460
3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 124742014
2-Cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 119051301
(2R)-2-cyclohexyl-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 124735461
2-(5-cycloheptyl-4-cyclopropyl-1,2,4-triazol-3-yl)-N-(cyclopropylmethyl)propan-2-amine
CID 57625795
4-(3-Bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
CID 91336246
4-(4,5-Dimethyloctan-2-yl)-3-methyl-5-propan-2-yl-1,2,4-triazole
CID 156542648
3-Cyclohexyl-8-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 175767279
4-Cyclopropyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-propan-2-yl-1,2,4-triazole
CID 11427480
N-(cyclohexylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426003
4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine
CID 43746922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane?
The IUPAC name of (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane (CID 100615490) is (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane.
What is the SMILES notation for (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane?
The canonical SMILES for (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane is Cn1c(CN2CCCCC[C@H]2C2CCCCC2)nnc1C1CC1.
What is the InChIKey of (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane?
The InChIKey is KDQDHMNTDAAJMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H32N4/c1-22-18(20-21-19(22)16-11-12-16)14-23-13-7-3-6-10-17(23)15-8-4-2-5-9-15/h15-17H,2-14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane?
(2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane has a molecular weight of 316.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane is sourced from PubChem (CID 100615490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).