tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate

C18H22F2N4O2 — CID 165378688

IUPACtert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate
SMILESCn1cnnc1C(F)(F)C1(c2cccc(NC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C18H22F2N4O2/c1-16(2,3)26-15(25)22-13-7-5-6-12(10-13)17(8-9-17)18(19,20)14-23-21-11-24(14)4/h5-7,10-11H,8-9H2,1-4H3,(H,22,25)
InChIKeyNBMDBPNDVCZACW-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate

tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate (PubChem CID 165378688) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate
PubChem CID165378688
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nametert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate
SMILESCn1cnnc1C(F)(F)C1(c2cccc(NC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C18H22F2N4O2/c1-16(2,3)26-15(25)22-13-7-5-6-12(10-13)17(8-9-17)18(19,20)14-23-21-11-24(14)4/h5-7,10-11H,8-9H2,1-4H3,(H,22,25)
InChIKeyNBMDBPNDVCZACW-UHFFFAOYSA-N
XLogP3.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate (CID 165378688) is tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate is Cn1cnnc1C(F)(F)C1(c2cccc(NC(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate?
The InChIKey is NBMDBPNDVCZACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-16(2,3)26-15(25)22-13-7-5-6-12(10-13)17(8-9-17)18(19,20)14-23-21-11-24(14)4/h5-7,10-11H,8-9H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate?
tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate has a molecular weight of 364.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate is sourced from PubChem (CID 165378688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).