molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole

C11H17N3 — CID 177167652

IUPACmolecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole
SMILESCC(C)C1=C(c2ncn[nH]2)C=CCC1.[H][H]
InChIInChI=1S/C11H15N3.H2/c1-8(2)9-5-3-4-6-10(9)11-12-7-13-14-11;/h4,6-8H,3,5H2,1-2H3,(H,12,13,14);1H
InChIKeyHLFLSGRRUSVYHF-UHFFFAOYSA-N
MW191.28 g/mol
LogP2.81
Rot. Bonds2

About molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole

molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole (PubChem CID 177167652) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Namemolecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole
PubChem CID177167652
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Namemolecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole
SMILESCC(C)C1=C(c2ncn[nH]2)C=CCC1.[H][H]
InChIInChI=1S/C11H15N3.H2/c1-8(2)9-5-3-4-6-10(9)11-12-7-13-14-11;/h4,6-8H,3,5H2,1-2H3,(H,12,13,14);1H
InChIKeyHLFLSGRRUSVYHF-UHFFFAOYSA-N
XLogP2.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole?
The IUPAC name of molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole (CID 177167652) is molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole.
What is the SMILES notation for molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole?
The canonical SMILES for molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole is CC(C)C1=C(c2ncn[nH]2)C=CCC1.[H][H].
What is the InChIKey of molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole?
The InChIKey is HLFLSGRRUSVYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3.H2/c1-8(2)9-5-3-4-6-10(9)11-12-7-13-14-11;/h4,6-8H,3,5H2,1-2H3,(H,12,13,14);1H.
What are the key properties of molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole?
molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole has a molecular weight of 191.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 177167652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).