3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide

C16H22N4O — CID 2738921

IUPAC3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide
SMILESCc1nn(-c2ccccc2)nc1CNC(=O)CC(C)(C)C
InChIInChI=1S/C16H22N4O/c1-12-14(11-17-15(21)10-16(2,3)4)19-20(18-12)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,17,21)
InChIKeyNSZALLLCQPEQFA-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.63
Rot. Bonds4

About 3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide

3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide (PubChem CID 2738921) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide
PubChem CID2738921
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide
SMILESCc1nn(-c2ccccc2)nc1CNC(=O)CC(C)(C)C
InChIInChI=1S/C16H22N4O/c1-12-14(11-17-15(21)10-16(2,3)4)19-20(18-12)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,17,21)
InChIKeyNSZALLLCQPEQFA-UHFFFAOYSA-N
XLogP2.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide (CID 2738921) is 3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide is Cc1nn(-c2ccccc2)nc1CNC(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide?
The InChIKey is NSZALLLCQPEQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-14(11-17-15(21)10-16(2,3)4)19-20(18-12)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,17,21).
What are the key properties of 3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide?
3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide has a molecular weight of 286.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]butanamide is sourced from PubChem (CID 2738921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).