(5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate

C26H33N5O2 — CID 91304802

IUPAC(5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate
SMILESCc1cccc(CC2(N(C)C)CCC(NC(=O)Oc3nn(-c4ccccc4)nc3C)CC2)c1
InChIInChI=1S/C26H33N5O2/c1-19-9-8-10-21(17-19)18-26(30(3)4)15-13-22(14-16-26)27-25(32)33-24-20(2)28-31(29-24)23-11-6-5-7-12-23/h5-12,17,22H,13-16,18H2,1-4H3,(H,27,32)
InChIKeyZJZXISHEIOOINE-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.46
Rot. Bonds6

About (5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate

(5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate (PubChem CID 91304802) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name(5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate
PubChem CID91304802
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name(5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate
SMILESCc1cccc(CC2(N(C)C)CCC(NC(=O)Oc3nn(-c4ccccc4)nc3C)CC2)c1
InChIInChI=1S/C26H33N5O2/c1-19-9-8-10-21(17-19)18-26(30(3)4)15-13-22(14-16-26)27-25(32)33-24-20(2)28-31(29-24)23-11-6-5-7-12-23/h5-12,17,22H,13-16,18H2,1-4H3,(H,27,32)
InChIKeyZJZXISHEIOOINE-UHFFFAOYSA-N
XLogP4.46
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate?
The IUPAC name of (5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate (CID 91304802) is (5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate.
What is the SMILES notation for (5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate?
The canonical SMILES for (5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate is Cc1cccc(CC2(N(C)C)CCC(NC(=O)Oc3nn(-c4ccccc4)nc3C)CC2)c1.
What is the InChIKey of (5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate?
The InChIKey is ZJZXISHEIOOINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19-9-8-10-21(17-19)18-26(30(3)4)15-13-22(14-16-26)27-25(32)33-24-20(2)28-31(29-24)23-11-6-5-7-12-23/h5-12,17,22H,13-16,18H2,1-4H3,(H,27,32).
What are the key properties of (5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate?
(5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate has a molecular weight of 447.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 91304802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).