(2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide

C9H15N5O2 — CID 30866586

IUPAC(2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1ncn[nH]1)C(C)C
InChIInChI=1S/C9H15N5O2/c1-5(2)7(12-6(3)15)8(16)13-9-10-4-11-14-9/h4-5,7H,1-3H3,(H,12,15)(H2,10,11,13,14,16)/t7-/m1/s1
InChIKeyMWCGKHNSHMSBSC-SSDOTTSWSA-N
MW225.25 g/mol
LogP-0.10
Rot. Bonds4

About (2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide

(2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 30866586) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is (2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID30866586
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name(2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCC(=O)N[C@@H](C(=O)Nc1ncn[nH]1)C(C)C
InChIInChI=1S/C9H15N5O2/c1-5(2)7(12-6(3)15)8(16)13-9-10-4-11-14-9/h4-5,7H,1-3H3,(H,12,15)(H2,10,11,13,14,16)/t7-/m1/s1
InChIKeyMWCGKHNSHMSBSC-SSDOTTSWSA-N
XLogP-0.10
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of (2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide (CID 30866586) is (2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for (2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for (2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide is CC(=O)N[C@@H](C(=O)Nc1ncn[nH]1)C(C)C.
What is the InChIKey of (2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is MWCGKHNSHMSBSC-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-5(2)7(12-6(3)15)8(16)13-9-10-4-11-14-9/h4-5,7H,1-3H3,(H,12,15)(H2,10,11,13,14,16)/t7-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
(2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 225.25 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-methyl-N-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 30866586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).