tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate

C16H24N6O2 — CID 71217549

IUPACtert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1nc(-c2cnccn2)n[nH]1)C(C)(C)C
InChIInChI=1S/C16H24N6O2/c1-15(2,3)11(19-14(23)24-16(4,5)6)13-20-12(21-22-13)10-9-17-7-8-18-10/h7-9,11H,1-6H3,(H,19,23)(H,20,21,22)/t11-/m0/s1
InChIKeyUPQUQRVXMZPVMN-NSHDSACASA-N
MW332.41 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate

tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate (PubChem CID 71217549) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate
PubChem CID71217549
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Nametert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1nc(-c2cnccn2)n[nH]1)C(C)(C)C
InChIInChI=1S/C16H24N6O2/c1-15(2,3)11(19-14(23)24-16(4,5)6)13-20-12(21-22-13)10-9-17-7-8-18-10/h7-9,11H,1-6H3,(H,19,23)(H,20,21,22)/t11-/m0/s1
InChIKeyUPQUQRVXMZPVMN-NSHDSACASA-N
XLogP2.87
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate (CID 71217549) is tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1nc(-c2cnccn2)n[nH]1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
The InChIKey is UPQUQRVXMZPVMN-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N6O2/c1-15(2,3)11(19-14(23)24-16(4,5)6)13-20-12(21-22-13)10-9-17-7-8-18-10/h7-9,11H,1-6H3,(H,19,23)(H,20,21,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate has a molecular weight of 332.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2,2-dimethyl-1-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate is sourced from PubChem (CID 71217549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).