5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole

C10H19N3 — CID 122598632

IUPAC5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole
SMILESCCCC[C@H](c1ncn[nH]1)C(C)C
InChIInChI=1S/C10H19N3/c1-4-5-6-9(8(2)3)10-11-7-12-13-10/h7-9H,4-6H2,1-3H3,(H,11,12,13)/t9-/m0/s1
InChIKeyLMXXZGATPZMULL-VIFPVBQESA-N
MW181.28 g/mol
LogP2.73
Rot. Bonds5

About 5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole

5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole (PubChem CID 122598632) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole
PubChem CID122598632
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole
SMILESCCCC[C@H](c1ncn[nH]1)C(C)C
InChIInChI=1S/C10H19N3/c1-4-5-6-9(8(2)3)10-11-7-12-13-10/h7-9H,4-6H2,1-3H3,(H,11,12,13)/t9-/m0/s1
InChIKeyLMXXZGATPZMULL-VIFPVBQESA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole (CID 122598632) is 5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole is CCCC[C@H](c1ncn[nH]1)C(C)C.
What is the InChIKey of 5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole?
The InChIKey is LMXXZGATPZMULL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19N3/c1-4-5-6-9(8(2)3)10-11-7-12-13-10/h7-9H,4-6H2,1-3H3,(H,11,12,13)/t9-/m0/s1.
What are the key properties of 5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole?
5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole has a molecular weight of 181.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-methylheptan-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 122598632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).