[(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride

C10H14ClN7O2 — CID 176683152

IUPAC[(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride
SMILESCOC(=O)Nc1cc(-n2ncnc2[C@H](C)[NH3+])ncn1.[Cl-]
InChIInChI=1S/C10H13N7O2.ClH/c1-6(11)9-14-5-15-17(9)8-3-7(12-4-13-8)16-10(18)19-2;/h3-6H,11H2,1-2H3,(H,12,13,16,18);1H/t6-;/m0./s1
InChIKeyGOTYYTQDGMBQTQ-RGMNGODLSA-N
MW299.72 g/mol
LogP-3.46
Rot. Bonds3

About [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride

[(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride (PubChem CID 176683152) has the molecular formula C10H14ClN7O2 and a molecular weight of 299.72 g/mol. Its IUPAC name is [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride
PubChem CID176683152
Molecular FormulaC10H14ClN7O2
Molecular Weight299.72 g/mol
Exact Mass299.09
IUPAC Name[(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride
SMILESCOC(=O)Nc1cc(-n2ncnc2[C@H](C)[NH3+])ncn1.[Cl-]
InChIInChI=1S/C10H13N7O2.ClH/c1-6(11)9-14-5-15-17(9)8-3-7(12-4-13-8)16-10(18)19-2;/h3-6H,11H2,1-2H3,(H,12,13,16,18);1H/t6-;/m0./s1
InChIKeyGOTYYTQDGMBQTQ-RGMNGODLSA-N
XLogP-3.46
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 5-3.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride with MolForge

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Related Compounds

methyl N-[6-[5-[(1S)-1-aminoethyl]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 176249552
[(1S)-1-[2-[6-[methoxycarbonyl(methyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium;2,2,2-trifluoroacetate
CID 176683157
3-[2-[1-(2-Methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285088
methyl N-pyrazolo[1,5-a]pyrimidin-5-ylcarbamate
CID 141302541
tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate
CID 155676497
[5-(1-Aminoethyl)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]carbamic acid
CID 156248452
tert-butyl N-[1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate
CID 156249020
[(1S)-1-[5-(dimethylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]carbamic acid
CID 156249085
1-[5-(Dimethylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethylcarbamic acid
CID 156249086
1-(5-Chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamic acid
CID 156249777
tert-butyl N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate
CID 156266447
tert-butyl N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate
CID 156317340

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The IUPAC name of [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride (CID 176683152) is [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride.
What is the SMILES notation for [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The canonical SMILES for [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride is COC(=O)Nc1cc(-n2ncnc2[C@H](C)[NH3+])ncn1.[Cl-].
What is the InChIKey of [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride?
The InChIKey is GOTYYTQDGMBQTQ-RGMNGODLSA-N. The full InChI is InChI=1S/C10H13N7O2.ClH/c1-6(11)9-14-5-15-17(9)8-3-7(12-4-13-8)16-10(18)19-2;/h3-6H,11H2,1-2H3,(H,12,13,16,18);1H/t6-;/m0./s1.
What are the key properties of [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride?
[(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride has a molecular weight of 299.72 g/mol, XLogP of -3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-[6-(methoxycarbonylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]azanium chloride is sourced from PubChem (CID 176683152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).