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

C15H16ClF2N5O2 — CID 138732943

IUPAC[(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid
SMILESNC1C[C@@H]1N(CCc1ccc(Cl)c(-c2ncn(C(F)F)n2)c1)C(=O)O
InChIInChI=1S/C15H16ClF2N5O2/c16-10-2-1-8(3-4-22(15(24)25)12-6-11(12)19)5-9(10)13-20-7-23(21-13)14(17)18/h1-2,5,7,11-12,14H,3-4,6,19H2,(H,24,25)/t11?,12-/m0/s1
InChIKeyUHZZONWGXNMJIX-KIYNQFGBSA-N
MW371.78 g/mol
LogP2.62
Rot. Bonds6

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

[(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid (PubChem CID 138732943) has the molecular formula C15H16ClF2N5O2 and a molecular weight of 371.78 g/mol. Its IUPAC name is [(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid
PubChem CID138732943
Molecular FormulaC15H16ClF2N5O2
Molecular Weight371.78 g/mol
Exact Mass371.10
IUPAC Name[(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid
SMILESNC1C[C@@H]1N(CCc1ccc(Cl)c(-c2ncn(C(F)F)n2)c1)C(=O)O
InChIInChI=1S/C15H16ClF2N5O2/c16-10-2-1-8(3-4-22(15(24)25)12-6-11(12)19)5-9(10)13-20-7-23(21-13)14(17)18/h1-2,5,7,11-12,14H,3-4,6,19H2,(H,24,25)/t11?,12-/m0/s1
InChIKeyUHZZONWGXNMJIX-KIYNQFGBSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid?
The IUPAC name of [(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid (CID 138732943) is [(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid is NC1C[C@@H]1N(CCc1ccc(Cl)c(-c2ncn(C(F)F)n2)c1)C(=O)O.
What is the InChIKey of [(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid?
The InChIKey is UHZZONWGXNMJIX-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H16ClF2N5O2/c16-10-2-1-8(3-4-22(15(24)25)12-6-11(12)19)5-9(10)13-20-7-23(21-13)14(17)18/h1-2,5,7,11-12,14H,3-4,6,19H2,(H,24,25)/t11?,12-/m0/s1.
What are the key properties of [(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid?
[(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid has a molecular weight of 371.78 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-aminocyclopropyl]-[2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 138732943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).