[2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate

C15H16ClF2N5O2 — CID 138732713

IUPAC[2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate
SMILESNC(COC(=O)NC1CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C15H16ClF2N5O2/c16-11-4-1-8(12(19)6-25-15(24)22-9-2-3-9)5-10(11)13-20-7-21-23(13)14(17)18/h1,4-5,7,9,12,14H,2-3,6,19H2,(H,22,24)
InChIKeyDHHJAZNECQHTPZ-UHFFFAOYSA-N
MW371.78 g/mol
LogP2.88
Rot. Bonds6

About [2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate

[2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate (PubChem CID 138732713) has the molecular formula C15H16ClF2N5O2 and a molecular weight of 371.78 g/mol. Its IUPAC name is [2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate
PubChem CID138732713
Molecular FormulaC15H16ClF2N5O2
Molecular Weight371.78 g/mol
Exact Mass371.10
IUPAC Name[2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate
SMILESNC(COC(=O)NC1CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C15H16ClF2N5O2/c16-11-4-1-8(12(19)6-25-15(24)22-9-2-3-9)5-10(11)13-20-7-21-23(13)14(17)18/h1,4-5,7,9,12,14H,2-3,6,19H2,(H,22,24)
InChIKeyDHHJAZNECQHTPZ-UHFFFAOYSA-N
XLogP2.88
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate?
The IUPAC name of [2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate (CID 138732713) is [2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate.
What is the SMILES notation for [2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate?
The canonical SMILES for [2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate is NC(COC(=O)NC1CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1.
What is the InChIKey of [2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate?
The InChIKey is DHHJAZNECQHTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N5O2/c16-11-4-1-8(12(19)6-25-15(24)22-9-2-3-9)5-10(11)13-20-7-21-23(13)14(17)18/h1,4-5,7,9,12,14H,2-3,6,19H2,(H,22,24).
What are the key properties of [2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate?
[2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate has a molecular weight of 371.78 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 138732713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).