azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine

C11H13Cl2N7 — CID 90391497

IUPACazane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine
SMILESN.NC1(c2cc(Cl)c(-c3ccn[nH]3)c(Cl)c2)N=CNN1
InChIInChI=1S/C11H10Cl2N6.H3N/c12-7-3-6(11(14)15-5-17-19-11)4-8(13)10(7)9-1-2-16-18-9;/h1-5,19H,14H2,(H,15,17)(H,16,18);1H3
InChIKeyWNLPVHGNUPXMQL-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.75
Rot. Bonds2

About azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine

azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine (PubChem CID 90391497) has the molecular formula C11H13Cl2N7 and a molecular weight of 314.18 g/mol. Its IUPAC name is azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine.

Molecular Properties

Compound Nameazane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine
PubChem CID90391497
Molecular FormulaC11H13Cl2N7
Molecular Weight314.18 g/mol
Exact Mass313.06
IUPAC Nameazane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine
SMILESN.NC1(c2cc(Cl)c(-c3ccn[nH]3)c(Cl)c2)N=CNN1
InChIInChI=1S/C11H10Cl2N6.H3N/c12-7-3-6(11(14)15-5-17-19-11)4-8(13)10(7)9-1-2-16-18-9;/h1-5,19H,14H2,(H,15,17)(H,16,18);1H3
InChIKeyWNLPVHGNUPXMQL-UHFFFAOYSA-N
XLogP1.75
TPSA126.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine?
The IUPAC name of azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine (CID 90391497) is azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine.
What is the SMILES notation for azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine?
The canonical SMILES for azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine is N.NC1(c2cc(Cl)c(-c3ccn[nH]3)c(Cl)c2)N=CNN1.
What is the InChIKey of azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine?
The InChIKey is WNLPVHGNUPXMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N6.H3N/c12-7-3-6(11(14)15-5-17-19-11)4-8(13)10(7)9-1-2-16-18-9;/h1-5,19H,14H2,(H,15,17)(H,16,18);1H3.
What are the key properties of azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine?
azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine has a molecular weight of 314.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-[3,5-dichloro-4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydro-1,2,4-triazol-3-amine is sourced from PubChem (CID 90391497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).