[(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid

C15H16ClF2N5O2 — CID 138732940

IUPAC[(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid
SMILESN[C@H](CN(C(=O)O)C1CC1)c1ccc(Cl)c(-c2ncn(C(F)F)n2)c1
InChIInChI=1S/C15H16ClF2N5O2/c16-11-4-1-8(12(19)6-22(15(24)25)9-2-3-9)5-10(11)13-20-7-23(21-13)14(17)18/h1,4-5,7,9,12,14H,2-3,6,19H2,(H,24,25)/t12-/m1/s1
InChIKeyYMHYUWYSJUSFCL-GFCCVEGCSA-N
MW371.78 g/mol
LogP3.14
Rot. Bonds6

About [(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid

[(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid (PubChem CID 138732940) has the molecular formula C15H16ClF2N5O2 and a molecular weight of 371.78 g/mol. Its IUPAC name is [(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid
PubChem CID138732940
Molecular FormulaC15H16ClF2N5O2
Molecular Weight371.78 g/mol
Exact Mass371.10
IUPAC Name[(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid
SMILESN[C@H](CN(C(=O)O)C1CC1)c1ccc(Cl)c(-c2ncn(C(F)F)n2)c1
InChIInChI=1S/C15H16ClF2N5O2/c16-11-4-1-8(12(19)6-22(15(24)25)9-2-3-9)5-10(11)13-20-7-23(21-13)14(17)18/h1,4-5,7,9,12,14H,2-3,6,19H2,(H,24,25)/t12-/m1/s1
InChIKeyYMHYUWYSJUSFCL-GFCCVEGCSA-N
XLogP3.14
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid?
The IUPAC name of [(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid (CID 138732940) is [(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid.
What is the SMILES notation for [(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid?
The canonical SMILES for [(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid is N[C@H](CN(C(=O)O)C1CC1)c1ccc(Cl)c(-c2ncn(C(F)F)n2)c1.
What is the InChIKey of [(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid?
The InChIKey is YMHYUWYSJUSFCL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16ClF2N5O2/c16-11-4-1-8(12(19)6-22(15(24)25)9-2-3-9)5-10(11)13-20-7-23(21-13)14(17)18/h1,4-5,7,9,12,14H,2-3,6,19H2,(H,24,25)/t12-/m1/s1.
What are the key properties of [(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid?
[(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid has a molecular weight of 371.78 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-cyclopropylcarbamic acid is sourced from PubChem (CID 138732940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).