N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide

C13H21N7O — CID 125438783

IUPACN-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)C[C@H](NC(=O)CCn1cncn1)c1ncnn1C
InChIInChI=1S/C13H21N7O/c1-10(2)6-11(13-15-8-16-19(13)3)18-12(21)4-5-20-9-14-7-17-20/h7-11H,4-6H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyRMALOLOHAKIMCN-NSHDSACASA-N
MW291.36 g/mol
LogP0.70
Rot. Bonds7

About N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 125438783) has the molecular formula C13H21N7O and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID125438783
Molecular FormulaC13H21N7O
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC NameN-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)C[C@H](NC(=O)CCn1cncn1)c1ncnn1C
InChIInChI=1S/C13H21N7O/c1-10(2)6-11(13-15-8-16-19(13)3)18-12(21)4-5-20-9-14-7-17-20/h7-11H,4-6H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyRMALOLOHAKIMCN-NSHDSACASA-N
XLogP0.70
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 125438783) is N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide is CC(C)C[C@H](NC(=O)CCn1cncn1)c1ncnn1C.
What is the InChIKey of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is RMALOLOHAKIMCN-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N7O/c1-10(2)6-11(13-15-8-16-19(13)3)18-12(21)4-5-20-9-14-7-17-20/h7-11H,4-6H2,1-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 291.36 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 125438783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).